Molecule ID: 54676528

IUPAC Name: 5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate

Description: The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.

SMILES: CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O

SELFIES: [C][C][=C][/C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring1][=Branch1][\C][=C][C][Branch1][C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][#C][=O]

InChI: InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/p-3/b19-14-

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 4.7