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

Systemtic Name: 5-[(E)-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-2-oxidanyl-benzoic acid Openeye Name: 5-[(E)-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methyl-benzoic acid CAS Name: 5-[(E)-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid IUPAC Name: 5-[(E)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid Traditional Name: 5-[(E)-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methyl-benzoic acid Formula: C22H16O9S MolecularWeight: 456.42204

Click to see the large picture

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

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

InChI

InChI=1S/C22H16O9S/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)/b19-12+