Version2.4 2021-05-21T21:12:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Cc2cc(ccc2OS(=O)(=O)c3ccc(s3)CC(=O)[O-])[N+](=O)[O-] C13314891 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Cc2cc(ccc2OS(=O)(=O)c3ccc(s3)CC(=O)[O-])[N+](=O)[O-] C01[X(C19H14N1O7S2)] 123 C1 471 [O-]C(=O)Cc1ccc(s1)S(=O)(=O)Oc1ccc(cc1Cc1ccccc1)[N+](=O)[O-] [O-]C(=O)Cc1ccc(s1)S(=O)(=O)Oc1ccc(cc1Cc1ccccc1)[N+](=O)[O-] [O-]C(=O)Cc1sc(cc1)[S](=O)(=O)Oc2ccc(cc2Cc3ccccc3)[N+]([O-])=O InChIKey=RCBSVEDXEZKTOK-UHFFFAOYSA-M InChI=1S/C19H15NO7S2/c21-18(22)12-16-7-9-19(28-16)29(25,26)27-17-8-6-15(20(23)24)11-14(17)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,21,22)/p-1 InChI=1/C19H15NO7S2/c21-18(22)12-16-7-9-19(28-16)29(25,26)27-17-8-6-15(20(23)24)11-14(17)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,21,22)/p-1/fC19H14NO7S2/q-1 c1ccc(cc1)Cc2cc(ccc2OS(=O)(=O)c3ccc(s3)CC(=O)[O-])[N+](=O)[O-] C01[X(C19H14N1O7S2)] 123 C01 471 [O-]C(=O)Cc1ccc(s1)S(=O)(=O)Oc1ccc(cc1Cc1ccccc1)[N+](=O)[O-] O=[C]([O])C[C]1=[CH][CH][C](S1)S(=O)(=O)O[C]1[CH][CH][C]([CH][C]1C[C]1[CH][CH][CH][CH][CH]1)[N]([O])[O] [O]N([O])[C]1[CH][CH][C](O[S](=O)(=O)[C]2[CH]C=C(CC([O])=O)S2)[C]([CH]1)C[C]3[CH][CH][CH][CH][CH]3 InChIKey=FBRUCJZKFGVPCY-UHFFFAOYSA-N InChI=1S/C19H14NO7S2/c21-18(22)12-16-7-9-19(28-16)29(25,26)27-17-8-6-15(20(23)24)11-14(17)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2 InChI=1/C19H14NO7S2/c21-18(22)12-16-7-9-19(28-16)29(25,26)27-17-8-6-15(20(23)24)11-14(17)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2 3076.3833787684 -2101.0046506 1-A 14983.8581 112 359 471 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.15886 -91.88635 -20.55831 -20.53577 -20.53412 -20.48982 -20.48911 -20.33042 -20.32379 -15.78977 -11.25950 -11.23123 -11.19910 -11.19761 -11.19746 -11.18897 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c1ccc(cc1)Cc2cc(ccc2OS(=O)(=O)c3ccc(s3)CC(=O)[O-])[N+](=O)[O-] C13314891 RHF 6-31G(d) (6D,10F) C1 432.021171 |X|Y|Z| 65.358645 98.801061 30.825509 58.388184 20 6 8 16 17 1 2 |36.858105| |13.740229|36.858105| |7.938933|13.767347|36.858105| |6.820416|7.889665|13.690683|36.858105| |7.921871|6.881830|7.967489|13.715653|36.858105| |13.765956|7.961604|6.901916|7.902890|13.732637|36.858105| |4.415192|5.002265|7.531145|12.519769|7.520914|4.999569|36.858105| |3.720418|4.216748|5.849455|7.484190|5.433824|4.052423|12.544746|36.858105| |3.267565|3.849278|5.182709|5.533179|4.122309|3.349378|7.555759|13.766001|36.858105| |2.789315|3.191206|3.956981|4.106580|3.339169|2.839103|5.018534|7.934621|13.762173|36.858105| |2.638460|2.899023|3.457867|3.717140|3.208791|2.747050|4.395498|6.765901|7.876113|13.802955|36.858105| |2.859649|3.046052|3.636791|4.170838|3.724858|3.096934|4.972281|7.830397|6.879994|8.036754|13.781388|36.858105| |3.386207|3.607265|4.531105|5.720113|4.940645|3.803741|7.468888|13.674142|8.037201|7.005336|7.970088|13.787553|36.858105| |3.519102|3.521644|4.224119|5.650231|5.636597|4.223966|6.641001|7.989745|5.249765|4.651919|5.237159|8.031863|13.835750|73.516695| |2.924346|2.873055|3.343371|4.334318|4.512280|3.518187|5.210404|5.483552|4.048595|3.670173|4.053990|5.527739|7.232433|20.915998|388.023441| |3.165583|2.994000|3.405070|4.517849|5.179317|3.998273|5.024054|4.604370|3.472337|3.067778|3.238495|4.106511|5.297775|14.108572|95.015421|73.516695| |2.616281|2.657100|3.152214|3.966130|3.829936|3.026237|5.207334|5.672757|4.373993|3.963118|4.272196|5.487396|6.836463|13.869524|95.106378|13.699676|73.516695| |2.488162|2.413707|2.690711|3.259198|3.446974|2.915177|3.630958|3.971132|3.227915|3.145287|3.659453|4.901424|5.261502|12.863761|78.699469|13.169873|13.009005|36.858105| |2.417307|2.285692|2.472114|2.944025|3.240658|2.851772|3.108595|3.262355|2.713965|2.640613|3.007346|3.827115|4.073908|9.668841|49.960981|11.451683|8.883968|14.066427|36.858105| |2.103943|2.004384|2.140144|2.465460|2.656725|2.409677|2.585130|2.762307|2.392684|2.396986|2.763296|3.395239|3.390624|7.353035|34.375071|7.763857|6.974283|8.319627|13.443372|36.858105| |1.975355|1.920241|2.071674|2.360501|2.463593|2.219751|2.530282|2.794426|2.470853|2.543604|3.010138|3.677204|3.475889|7.134446|32.577680|6.832436|7.111998|7.747376|8.186818|13.986912|36.858105| |2.134042|2.116839|2.351102|2.726306|2.761114|2.401200|3.061782|3.528358|3.070798|3.185271|3.894135|5.024692|4.629350|9.329981|44.382495|8.045386|10.213773|10.944014|7.359436|7.425508|11.021689|388.023441| |1.731683|1.692889|1.808168|2.012801|2.077732|1.907912|2.140423|2.361158|2.156862|2.259230|2.655328|3.079537|2.839361|5.532154|24.157960|5.249082|5.577033|4.840536|5.052267|7.468057|12.697551|47.871327|36.858105| |1.668446|1.654998|1.774023|1.946573|1.967430|1.808600|2.082361|2.351702|2.204638|2.378333|2.851480|3.207490|2.820629|5.234573|21.822958|4.657041|5.225762|4.048977|3.909000|4.953340|7.337688|42.209778|12.216680|36.858105| |1.738749|1.744723|1.896000|2.087881|2.076347|1.882038|2.277857|2.633679|2.485006|2.729737|3.358675|3.777973|3.205426|5.787395|23.992657|4.937376|5.924709|4.369036|3.912383|4.594040|6.785112|50.585572|8.097525|15.417676|73.516695| |1.545276|1.531479|1.624738|1.759355|1.779475|1.658934|1.858162|2.078593|1.974312|2.132521|2.515304|2.752191|2.438251|4.481999|18.359850|4.026851|4.402887|3.255791|3.233162|4.016467|5.250605|30.679467|8.103179|15.589809|15.148660|73.516695| |2.446849|2.817304|3.363569|3.312422|2.749962|2.426041|3.838587|5.119580|7.796443|13.085694|7.786045|5.142249|4.562791|6.101341|20.485277|4.434365|5.538336|2.558504|2.209349|2.050990|2.181486|18.779277|1.993305|2.124810|4.296286|3.453289|53.358707| |2.451244|2.879416|3.452924|3.292242|2.690881|2.391019|3.783804|4.682532|7.095269|8.368839|5.420672|4.100462|3.932250|5.465679|18.718907|4.164799|5.070164|2.306989|2.018355|1.865761|1.958212|16.574794|1.793183|1.887144|3.761060|3.088172|21.667716|73.516695| |2.185266|2.462345|2.839893|2.808709|2.415943|2.170088|3.164792|4.077454|5.426303|8.377753|7.074765|4.677779|3.922259|5.458125|18.699047|4.041761|5.012454|2.427016|2.113421|2.001846|2.158461|18.384917|2.009242|2.187191|4.444892|3.585491|21.725052|16.033316|73.516695| |17.706707|8.900296|5.643541|4.923820|5.635258|8.906153|3.533988|3.091028|2.788299|2.449524|2.340454|2.510239|2.880899|5.330269|18.184528|4.915385|4.085667|2.242124|2.213796|1.957471|1.834054|13.845971|1.625928|1.566779|2.879238|2.601305|2.986400|3.912422|3.536465|0.500000| |8.902798|17.704852|8.928577|5.626986|4.955635|5.652205|4.085825|3.622826|3.490879|2.978848|2.685077|2.742884|3.129905|5.334344|17.752302|4.563152|4.173597|2.146742|2.040392|1.819686|1.757002|13.679732|1.569637|1.546895|2.894190|2.564209|3.708531|5.029654|4.267117|0.214374|0.500000| |5.651316|8.946212|17.692808|8.900448|5.654040|4.965108|6.996167|5.930114|5.920303|4.386690|3.622799|3.625760|4.370416|6.834478|21.994045|5.431007|5.383859|2.516962|2.286704|2.007590|1.974276|16.077413|1.741035|1.729440|3.310132|2.822327|5.213559|7.264550|5.590607|0.124240|0.216326|0.500000| |5.643570|4.957687|5.658111|8.922327|17.731045|8.918663|6.985339|5.225375|3.864611|3.197264|3.161849|3.790956|5.101147|11.534046|39.417170|12.622304|7.863489|4.031110|3.802349|2.997515|2.724641|21.761085|2.251112|2.093666|3.919327|3.335577|3.560635|4.495211|4.130391|0.124085|0.107588|0.124199|0.500000| |8.916251|5.652591|4.966295|5.635757|8.929135|17.708072|4.083283|3.440924|2.879472|2.509926|2.478807|2.810477|3.366035|6.856455|23.900125|7.002236|5.056569|2.877504|2.908801|2.459693|2.223604|16.689277|1.912002|1.790326|3.273657|2.929433|2.949874|3.776027|3.500047|0.214582|0.124120|0.107717|0.215823|0.500000| |3.979038|4.196851|5.621797|8.899311|7.253265|4.760081|17.624511|8.889347|5.747958|4.250759|3.952290|4.650288|6.930062|12.774912|45.645641|11.591491|11.409816|4.088584|3.458763|2.795841|2.700828|23.396904|2.248264|2.148194|4.164797|3.381599|4.528675|5.765662|5.032164|0.090556|0.096572|0.141868|0.220845|0.113200|0.500000| |3.988324|4.693797|6.998420|8.907903|5.769335|4.263110|17.560559|8.984751|7.330955|4.798472|3.983922|4.200303|5.632663|8.729349|29.957561|7.283605|7.952489|3.093895|2.683089|2.283743|2.256095|19.220968|1.945311|1.908024|3.710178|3.051092|5.288604|7.157265|5.604617|0.090744|0.111030|0.204589|0.147219|0.098353|0.305100|0.500000| |3.246425|3.953413|5.399013|5.341584|3.894295|3.233342|6.990424|8.918153|17.787264|8.967208|5.642176|4.961629|5.680890|7.505529|24.560322|5.506339|6.655002|2.786025|2.398005|2.129022|2.181028|18.786394|1.928651|1.965126|3.892441|3.163313|9.861381|14.317260|8.878985|0.077218|0.101833|0.187736|0.099332|0.076799|0.146368|0.222056|0.500000| |2.341789|2.545744|2.939256|3.091961|2.744481|2.415660|3.524830|4.902013|5.623757|8.915170|17.793217|8.901762|5.657102|7.511894|24.679186|5.020447|6.473488|3.319592|2.786698|2.645528|2.941882|26.454469|2.677244|2.976160|6.311375|4.716031|9.736513|8.797240|14.058954|0.058724|0.066616|0.085437|0.075385|0.061470|0.090095|0.090775|0.124374|0.500000| |2.633504|2.728309|3.138938|3.579762|3.371222|2.876539|4.071274|5.610886|4.959432|5.684558|8.916512|17.762584|8.947718|13.078162|39.340886|7.206266|9.267130|5.633821|4.345868|3.966171|4.463254|44.974804|3.671867|3.877392|8.298723|5.761050|5.662589|6.044871|7.135599|0.065271|0.068667|0.085475|0.097406|0.074361|0.110385|0.096739|0.107733|0.213634|0.500000| |2.571754|2.378840|2.541362|3.051837|3.493681|3.104613|3.131705|3.152907|2.602690|2.479634|2.749949|3.434156|3.795178|9.141312|46.012645|12.741202|8.070806|8.886665|17.759831|8.606720|5.699614|37.386002|4.030727|3.232745|5.709813|4.934261|2.841819|3.435472|3.522582|0.065562|0.058562|0.064327|0.116952|0.090150|0.097841|0.074879|0.064731|0.070290|0.104140|0.500000| |1.987582|1.877035|1.973599|2.242815|2.437846|2.262799|2.307404|2.426741|2.130277|2.131238|2.420129|2.891953|2.894141|6.142684|27.743053|6.630227|5.774227|5.764556|8.655299|17.744406|8.894122|37.634169|6.705765|4.463536|7.027262|6.831852|2.522244|3.021480|3.228231|0.051989|0.047624|0.051361|0.075714|0.065042|0.068811|0.057194|0.053321|0.064912|0.091913|0.201560|0.500000| |1.695775|1.644046|1.734883|1.917737|2.000277|1.864560|2.002839|2.182698|1.997066|2.080088|2.415967|2.776918|2.591783|5.078188|21.718153|4.881003|4.926832|4.204802|4.678685|7.062143|8.992614|36.649435|17.587316|8.718182|10.536774|13.533438|2.516797|2.976504|3.313582|0.044573|0.042457|0.046198|0.059977|0.052380|0.058173|0.050607|0.049957|0.067632|0.090653|0.108224|0.204663|0.500000| |1.621362|1.587550|1.697081|1.887530|1.943933|1.784007|2.020221|2.201487|2.021226|2.103162|2.428899|2.771041|2.595341|5.025456|22.577278|4.977304|5.361100|4.368170|4.520124|6.261605|9.033730|41.526000|17.490728|8.929293|12.014735|12.080463|2.549923|3.021172|3.351758|0.042350|0.040979|0.045541|0.058616|0.049710|0.059350|0.051502|0.050663|0.067876|0.089208|0.102929|0.162165|0.303024|0.500000| 2098.363529 -11127.963175 4070.795272 -218.583910 -5177.388284 3076.383600 -2101.004684 2.001259 4061FFFFFFFFFFDF 44AB588AA2BD2771 442F647F01FF0765 41976059FFFFFFFD B7C16C2614EA07FF 43519EDE2665EF4B