trisodium 5-[(E)-(3-carboxylato-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidanyl-benzoate

Systemtic Name: trisodium 5-[(E)-(3-carboxylato-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidanyl-benzoate Openeye Name: trisodium 5-[(E)-(3-carboxylato-4-oxo-cyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-2-hydroxy-3-methyl-benzoate CAS Name: trisodium 5-[(E)-(3-carboxylato-4-oxo-1-cyclohexa-2,5-dienylidene)-(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate IUPAC Name: trisodium 5-[(E)-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate Traditional Name: trisodium 5-[(E)-(3-carboxylato-4-keto-cyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-2-hydroxy-3-methyl-benzoate Formula: C22H13Na3O9S MolecularWeight: 522.36753

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1O)C(=O)[O-])C(=C2C=CC(=O)C(=C2)C(=O)[O-])C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=CC(=CC(=C1O)C(=O)[O-])/C(=C\2/C=CC(=O)C(=C2)C(=O)[O-])/C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C22H16O9S.3Na/c1-11-8-13(10-16(20(11)24)22(27)28)19(12-6-7-17(23)15(9-12)21(25)26)14-4-2-3-5-18(14)32(29,30)31;;;/h2-10,24H,1H3,(H,25,26)(H,27,28)(H,29,30,31);;;/q;3*+1/p-3/b19-12+;;;