45484408 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 16 8 8 8 8 7 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 4 4 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 2 3 10 20 23 36 23 8 11 8 14 15 13 11 12 18 16 17 19 13 23 24 16 25 17 26 27 28 21 29 22 30 31 32 33 22 34 35 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 8.9962 8.4962 9.4962 5.5321 3.8 4.666 6.3981 5.5321 3.8 8.1301 3.8 4.666 5.5321 7.2641 6.3981 8.1301 7.2641 2.9061 2.9061 9.8622 2 2 4.666 6.069 7.2641 5.8612 8.6671 7.2641 2.9132 2.9132 9.5522 10.3991 10.1722 1.4643 1.4643 5.5321 -2.377 -3.243 -1.511 2.623 2.623 -0.877 -0.877 -0.377 0.623 -1.877 -0.377 1.123 0.623 -0.377 -1.877 -0.877 -2.377 1.1577 -0.9116 -2.877 0.6438 -0.3978 2.123 0.933 0.243 -2.187 -0.567 -2.997 1.7776 -1.5316 -3.4139 -3.187 -2.3401 0.9559 -0.7099 3.243 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 9 9 10 10 11 12 14 15 18 19 21 8 11 14 15 13 11 12 18 16 17 19 13 16 17 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38004000000000000000000000000000000000003C6080000000000000B1F400001E04000800000C0881DE00B2C9F208120AA80324F24C70C28020250A30089839306CD80826F2E0959184710864C001C8D987BCC8F08E90000000000200002000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylsulfonylphenyl)-4-quinolinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-mesylphenyl)cinchoninic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RKFNSQLVEUDBPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.05652907 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.05652907 23 0 0 0 0 0 0 0 1 -1