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

Systemtic Name: 3-[(E)-(4-oxidanylidene-3-sulfo-cyclohexa-2,5-dien-1-ylidene)-(4-oxidanyl-3-sulfo-phenyl)methyl]benzoic acid Openeye Name: 3-[(E)-(4-hydroxy-3-sulfo-phenyl)-(4-oxo-3-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid CAS Name: 3-[(E)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfo-1-cyclohexa-2,5-dienylidene)methyl]benzoic acid IUPAC Name: 3-[(E)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid Traditional Name: 3-[(E)-(4-hydroxy-3-sulfo-phenyl)-(4-keto-3-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid Formula: C20H14O10S2 MolecularWeight: 478.44916

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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

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

InChI

InChI=1S/C20H14O10S2/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)/b19-13+