calcium 3-[(E)-(4-oxidanylidene-3-sulfo-cyclohexa-2,5-dien-1-ylidene)-(4-oxidanyl-3-sulfonato-phenyl)methyl]benzoate

Systemtic Name: calcium 3-[(E)-(4-oxidanylidene-3-sulfo-cyclohexa-2,5-dien-1-ylidene)-(4-oxidanyl-3-sulfonato-phenyl)methyl]benzoate Openeye Name: calcium 3-[(E)-(4-hydroxy-3-sulfonato-phenyl)-(4-oxo-3-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzoate CAS Name: calcium 3-[(E)-(4-hydroxy-3-sulfonatophenyl)-(4-oxo-3-sulfo-1-cyclohexa-2,5-dienylidene)methyl]benzoate IUPAC Name: calcium 3-[(E)-(4-hydroxy-3-sulfonatophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate Traditional Name: calcium 3-[(E)-(4-hydroxy-3-sulfonato-phenyl)-(4-keto-3-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzoate Formula: C20H12CaO10S2 MolecularWeight: 516.51128

Click to see the large picture

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+;