Molecule ID: 9543124

IUPAC Name: 4-[(4-sulfonatophenyl)diazenyl]benzoate

Description: The molecule is a benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is a member of benzenesulfonates, a monocarboxylic acid anion and a member of azobenzenes. It is a conjugate base of a 4-carboxy-4'-sulfoazobenzene.

SMILES: O=C([O-])c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1

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

InChI: InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 2.5