calcium 5-[(Z)-(3-carboxyphenyl)-(4-oxidanylidene-3-sulfonato-cyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidanyl-benzenesulfonate

Systemtic Name: calcium 5-[(Z)-(3-carboxyphenyl)-(4-oxidanylidene-3-sulfonato-cyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidanyl-benzenesulfonate Openeye Name: calcium 5-[(Z)-(3-carboxyphenyl)-(4-oxo-3-sulfonato-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-benzenesulfonate CAS Name: calcium 5-[(Z)-(3-carboxyphenyl)-(4-oxo-3-sulfonato-1-cyclohexa-2,5-dienylidene)methyl]-2-hydroxybenzenesulfonate IUPAC Name: calcium 5-[(Z)-(3-carboxyphenyl)-(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzenesulfonate Traditional Name: calcium 5-[(Z)-(3-carboxyphenyl)-(4-keto-3-sulfonato-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-besylate Formula: C20H12CaO10S2 MolecularWeight: 516.51128

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C(=C2C=CC(=O)C(=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3)O)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)O)/C(=C/2\C=CC(=O)C(=C2)S(=O)(=O)[O-])/C3=CC(=C(C=C3)O)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C20H14O10S2.Ca/c21-15-6-4-12(9-17(15)31(25,26)27)19(11-2-1-3-14(8-11)20(23)24)13-5-7-16(22)18(10-13)32(28,29)30;/h1-10,21H,(H,23,24)(H,25,26,27)(H,28,29,30);/q;+2/p-2/b19-13-;