12057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 2 3 4 15 5 6 7 10 8 11 9 12 9 13 14 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.866 3.732 2 2.866 2 3.732 2 3.732 2.866 1.4631 4.269 1.4631 4.269 2.866 3.732 0.94 1.44 1.44 -0.06 -0.56 -0.56 -1.56 -1.56 -2.06 -0.25 -0.25 -1.87 -1.87 -2.68 2.06 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371806030004000000000000000000000000000000000003000000000000000000100000018040008000008008050003001800000828000204200604200402000000888180000880820228011108020002080000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfinic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JEHKKBHWRAXMCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.00885060 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.00885060 9 0 0 0 0 0 0 0 1 1