44237406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 9 9 9 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 8 9 9 12 12 13 14 14 15 15 15 16 16 19 19 20 20 21 21 22 23 24 24 25 26 26 27 29 29 29 10 11 14 24 25 27 17 17 17 18 18 18 15 35 28 29 28 21 34 16 17 18 19 20 22 30 23 31 22 23 32 33 25 26 28 27 36 37 38 39 40 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 5.6817 3.233 6.5477 7.3138 5.5477 8.5477 7.5477 8.1905 5.5477 6.1817 5.1817 2.7431 4.4374 6.5477 6.5477 6.5477 6.5477 7.5477 7.4137 5.6817 6.5477 7.4137 5.6817 4.8157 3.9021 4.7111 3.733 3.6942 2 7.9507 5.1448 7.9507 5.1448 7.0846 5.2377 5.1719 3.4808 1.5851 1.5392 2.4149 -2.3988 -3.2352 4.1012 3.744 3.1012 2.1012 3.1012 1.3352 2.1012 -3.2648 -1.5328 -1.2049 -0.8448 -1.8988 2.1012 1.1012 3.1012 2.1012 0.6012 0.6012 -0.8988 -0.3988 -0.3988 -2.8988 -2.492 -3.8933 -4.1012 -1.5139 -1.874 0.9112 0.9112 -0.7088 -0.7088 -2.2088 1.5643 -4.3082 -4.6676 -1.4133 -2.2889 -2.3348 8 8 8 8 8 8 8 8 8 8 8 2 2 16 16 19 20 21 21 24 24 26 25 27 19 20 22 23 22 23 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07239C060000000000000000000000000012000000030000000000000000001C000001F04104800000C4C85D812B2C98040060A8C0224D24870C30090240A10488819006CC8082632A0B59980710064D00128F90798D0E10E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]thiophene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-2-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]thiophene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]thiophene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfamoyl]thiophene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11F6NO5S2/c1-27-12(23)11-10(6-7-28-11)29(25,26)22-9-4-2-8(3-5-9)13(24,14(16,17)18)15(19,20)21/h2-7,22,24H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZGZXYXCRZXDIOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.99828377 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11F6NO5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.99828377 29 0 0 0 0 0 0 0 1 -1