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

Systemtic Name: sodium 2-[(4-oxidanylidene-3-sulfo-cyclohexa-2,5-dien-1-ylidene)-(4-oxidanyl-3-sulfo-phenyl)methyl]benzoic acid Openeye Name: sodium 2-[(4-hydroxy-3-sulfo-phenyl)-(4-oxo-3-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid CAS Name: sodium 2-[(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfo-1-cyclohexa-2,5-dienylidene)methyl]benzoic acid IUPAC Name: sodium 2-[(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid Traditional Name: sodium 2-[(4-hydroxy-3-sulfo-phenyl)-(4-keto-3-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid Formula: C20H14NaO10S2+ MolecularWeight: 501.43893

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=C2C=CC(=O)C(=C2)S(=O)(=O)O)C3=CC(=C(C=C3)O)S(=O)(=O)O)C(=O)O.[Na+]

Isomeric SMILES

C1=CC=C(C(=C1)C(=C2C=CC(=O)C(=C2)S(=O)(=O)O)C3=CC(=C(C=C3)O)S(=O)(=O)O)C(=O)O.[Na+]

InChI

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