19988 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 16 8 8 8 8 8 8 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 2 2 3 3 4 5 8 8 9 9 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 4 6 7 8 11 21 12 28 33 14 10 11 10 12 14 22 13 13 23 15 16 17 18 24 19 25 20 26 20 27 29 30 31 32 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 4.5981 2.866 4.5981 4.5981 6.3301 5.5981 3.5981 4.5981 5.4641 5.4641 3.732 4.5981 3.732 6.3301 7.1962 7.1962 8.0622 8.0622 8.9282 8.9282 2 6.001 3.1951 6.6592 8.0622 8.0622 9.4651 4.0611 9.4651 1.69 1.4631 2.31 4.0611 1.5 0.5 -2.5 2.5 -2.5 1.5 1.5 0.5 -1 -0 0 -1.5 -1 -1.5 -1 -0 -1.5 0.5 -1 -0 0 0.31 -1.31 0.31 -2.12 1.12 -1.31 -2.81 0.31 0.5369 -0.31 -0.5369 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 15 15 16 17 18 19 10 11 10 12 13 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800400000000000000000000000000000000000306000000000000000014000001A04000800000C0480D8023207800006828802A052007042084024200008881B0608C80C273686351A80716025E01508B98788ECECCE20800088000820004100011000104000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzoyl-4-hydroxy-2-methoxy-besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXVGEDCSTKKODG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.03545927 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.03545927 21 0 0 0 0 0 0 0 1 -1