Version2.4 2021-04-30T01:10:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(c(cc(c1NS(=O)(=O)CC(=O)[O-])F)F)C(=O)[O-] C37003930 RHF 6-31G(d) (6D,7F) c1c(c(cc(c1NS(=O)(=O)CC(=O)[O-])F)F)C(=O)[O-] C01[X(C9H5F2N1O6S1)] 66 C1 299 [O-]C(=O)CS(=O)(=O)Nc1cc(C(=O)[O-])c(cc1F)F [O-]C(=O)CS(=O)(=O)Nc1cc(C(=O)[O-])c(cc1F)F [O-]C(=O)C[S](=O)(=O)Nc1cc(C([O-])=O)c(F)cc1F InChIKey=OJEASSSUSFRFOE-UHFFFAOYSA-L InChI=1S/C9H7F2NO6S/c10-5-2-6(11)7(1-4(5)9(15)16)12-19(17,18)3-8(13)14/h1-2,12H,3H2,(H,13,14)(H,15,16)/p-2 InChI=1/C9H7F2NO6S/c10-5-2-6(11)7(1-4(5)9(15)16)12-19(17,18)3-8(13)14/h1-2,12H,3H2,(H,13,14)(H,15,16)/p-2/fC9H5F2NO6S/q-2 c1c(c(cc(c1NS(=O)(=O)CC(=O)[O-])F)F)C(=O)[O-] C01[X(C9H5F2N1O6S1)] 66 C01 299 [O-]C(=O)CS(=O)(=O)Nc1cc(C(=O)[O-])c(cc1F)F O=[C]([O])CS(=O)(=O)N[C]1[CH][C]([C]([CH][C]1F)F)[C](=O)=O [O]C(=O)C[S](=O)(=O)N[C]1[CH][C]([C](F)[CH][C]1F)[C](=O)=O InChIKey=RWMVRPKAGJENEA-UHFFFAOYSA-N InChI=1S/C9H5F2NO6S/c10-5-2-6(11)7(1-4(5)9(15)16)12-19(17,18)3-8(13)14/h1-2,12H,3H2 InChI=1/C9H5F2NO6S/c10-5-2-6(11)7(1-4(5)9(15)16)12-19(17,18)3-8(13)14/h1-2,12H,3H2 1612.4473968186 -1443.6682305 1-A 6400.7879 75 224 299 |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| -91.98449 -26.14317 -26.11141 -20.33298 -20.33278 -20.24067 -20.23805 -20.23411 -20.23315 -15.39763 -11.14508 -11.13463 -11.09235 -11.08555 -11.08488 -11.05233 -11.04232 -11.03015 -11.02424 -8.95692 -6.64312 -6.64290 -6.64124 -1.45731 -1.42998 -1.25404 -1.13171 -1.13081 -1.12565 -1.04798 -1.02978 -1.02161 -0.96156 -0.83845 -0.82784 -0.80088 -0.67699 -0.67184 -0.61762 -0.58010 -0.55566 -0.53473 -0.52594 -0.50874 -0.50047 -0.49273 -0.48481 -0.47576 -0.43753 -0.43626 -0.42433 -0.41851 -0.38962 -0.38401 -0.37860 -0.37494 -0.34746 -0.34508 -0.33059 -0.32274 -0.30623 -0.29270 -0.28621 -0.27721 -0.25226 -0.24957 -0.24158 -0.15857 -0.15570 -0.14818 -0.14442 -0.13793 -0.13660 -0.13164 -0.12407 |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|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| 0.32798 0.33653 0.42373 0.44124 0.46096 0.46976 0.49346 0.50526 0.51747 0.53000 0.53760 0.54240 0.57302 0.57905 0.58590 0.61832 0.65005 0.66435 0.67647 0.72234 0.73479 0.74127 0.75137 0.77970 0.79384 0.80924 0.83242 0.85451 0.86311 0.88047 0.88901 0.92025 0.92622 0.94132 0.95903 0.97674 0.98660 0.99574 1.01184 1.03721 1.04843 1.06077 1.07871 1.07947 1.09249 1.11020 1.12142 1.13845 1.14581 1.14913 1.15959 1.19298 1.19528 1.22919 1.23024 1.23796 1.24996 1.27068 1.27328 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C37003930 RHF 6-31G(d) (6D,10F) C1 292.980565 |X|Y|Z| 23.736319 33.303239 68.761375 37.880421 6 6 6 |36.858105| |13.664177|36.858105| |8.071801|13.740070|36.858105| |6.919590|7.830302|13.765883|36.858105| |8.050173|6.837791|8.052337|13.879517|36.858105| |13.709376|7.779578|6.883527|7.892476|13.776039|36.858105| |7.735773|5.075351|4.549153|5.141922|7.829544|13.395084|53.358707| |5.361785|3.930263|3.550975|3.881003|5.201608|6.942742|15.466753|388.023441| |4.078621|3.162281|2.915759|3.188253|4.106372|5.031064|10.712212|94.268812|73.516695| |5.623513|4.126561|3.521626|3.594877|4.461330|6.074639|10.402091|94.756422|13.560210|73.516695| |4.407978|3.565830|3.475375|3.998184|5.253609|5.752294|9.463158|76.141351|12.814164|12.789717|36.858105| |3.301283|2.814388|2.749562|3.056112|3.688472|3.918045|6.165487|47.182665|10.204470|9.843263|12.082418|36.858105| |3.083324|2.618930|2.495014|2.690300|3.190497|3.514916|5.636468|45.041054|10.510769|10.347019|7.953657|15.600358|73.516695| 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