Molecule ID: 6254

IUPAC Name: 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

Description: The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.

SMILES: O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]

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

InChI: InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: 2.7