9803433 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 41 42 43 44 45 46 47 48 49 50 17 16 9 9 8 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 2 2 3 4 7 7 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 24 24 26 27 27 28 28 29 5 6 9 17 19 23 25 50 25 11 12 15 13 14 16 30 13 31 32 14 33 34 35 36 37 38 19 20 18 39 40 21 22 25 41 42 24 23 43 27 44 28 45 26 26 46 47 29 48 29 49 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 41 42 43 44 45 46 47 48 49 50 2 4 6.232 6.232 3.134 4.5 2.768 4.5 4.5 4.5 3.634 5.366 3.634 5.366 5.366 4.5 3.5 3.634 6.232 5.366 2.5 4 6.232 7.0981 3.634 7.0981 2 3.5 2.5 5.0369 3.4219 3.0234 5.9766 5.5781 3.0234 3.4219 5.5781 5.9766 4.712 5.1106 3.4219 3.0234 4.8291 2.19 4.62 7.635 7.635 1.38 3.81 2.768 4.9751 1.511 -0.3551 3.6449 1.011 2.377 -4.3551 -4.3551 0.6449 -1.3551 0.1449 0.1449 -0.8551 -0.8551 1.1449 -2.3551 2.377 -2.8551 0.6449 2.1449 2.377 3.243 2.6449 1.1449 -3.8551 2.1449 3.243 4.109 4.109 -1.6651 0.7275 0.0373 0.0373 0.7275 -0.7474 -1.4377 -1.4377 -0.7474 -2.9377 -2.2474 -2.2724 -2.9627 2.4549 1.84 3.243 0.8349 2.4549 3.243 4.646 -4.9751 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 17 19 20 21 22 23 24 27 28 19 20 21 22 24 23 27 28 26 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 665 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07839804400000000000000000000000000000000003060C0000000000000014000001B06000800000D0280D82830098000020A880220D20870420000200D10088819000288082032A1131080600024800028880788C8E08E8002000000000000A004000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XCGJIFAKUZNNOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.0817143 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21ClF2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.0817143 29 0 0 0 0 0 0 0 1 -1