31391 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 30 16 16 8 8 8 8 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 2 6 -1 7 -1 2 2 2 2 3 3 3 3 4 4 5 5 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 6 8 9 12 7 10 11 13 22 32 23 33 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 1 2 2 1 1 2 2 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 28 29 30 31 32 33 3.866 3 4.732 3 8.1962 3 3.866 4 2 4.232 5.232 3 5.5981 3.866 6.4641 2.134 5.5981 3.866 7.3301 2.134 6.4641 3 7.3301 4.403 6.4641 1.597 5.0611 4.403 7.8671 1.597 6.4641 2.4631 8.1962 0.845 -0.655 2.345 -4.655 4.345 0.345 1.845 -0.655 -0.655 3.211 1.479 -1.655 2.845 -2.155 2.345 -2.155 3.845 -3.155 2.845 -3.155 4.345 -3.655 3.845 -1.845 1.725 -1.845 4.155 -3.465 2.535 -3.465 4.965 -4.965 4.965 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 16 17 18 19 20 21 14 16 15 17 18 19 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 194 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703C00600000020000000000000000000000000000306000000000000000014000001A0400080000080480D00030078000020280002042007042004020200008881806088808262282111280700024C0110898078040000000800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;4-hydroxybenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;4-hydroxybenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;4-hydroxybenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;4-hydroxybenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;4-oxidanylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;4-hydroxybesylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C6H6O4S.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZNVKGUVDRSSWHV-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.910851 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10O8S2Zn Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.910851 23 0 0 0 0 0 0 0 3 -1