6626 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 16 8 8 8 8 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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 6 7 16 26 17 27 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 3 4 2 3 3 3 3 3.866 2.134 2.134 3.866 3.866 2.134 2.134 3.866 3 3 4.403 1.597 1.597 4.403 4.403 1.597 1.597 4.403 2.4631 3.5369 0 0 0 -4 4 -1 1 -1.5 1.5 -1.5 1.5 -2.5 2.5 -2.5 2.5 -3 3 -1.19 1.19 -1.19 1.19 -2.81 2.81 -2.81 2.81 -4.31 4.31 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 14 15 8 10 9 11 12 13 14 15 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800400000000000000000000000000000000000306000000000000000014000001A0400080000080480D00030078000020A800020420070420000202810088818060888082622A2111280700024C0112898078040000000800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-hydroxyphenyl)sulfonylphenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-hydroxyphenyl)sulfonylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-hydroxyphenyl)sulfonylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-hydroxyphenyl)sulfonylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-hydroxyphenyl)sulfonylphenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-hydroxyphenyl)sulfonylphenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VPWNQTHUCYMVMZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.02997997 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.02997997 17 0 0 0 0 0 0 0 1 -1