4-[(4-carboxyphenyl)disulfanyl]benzoic acid

• ChemBase ID: 108339
• Molecular Formular: C14H10O4S2
• Molecular Mass: 306.3568
• Monoisotopic Mass: 306.0020508
• SMILES: OC(=O)c1ccc(SSc2ccc(cc2)C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)SSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: GAMSSMZJKUMFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-carboxyphenyl)disulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(4-carboxyphenyl)disulfanyl]benzoic acid
• Synonyms: BIS(4-CARBOXYPHENYL)DISULFIDE

Database IDs

• CAS Number: 1155-51-7
• PubChem SID: 162095478
• PubChem CID: 308480

CALCULATED PROPERTIES

• Acid pKa: 3.6752067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82430387
• LogD (pH = 7.4): -2.456161
• Log P: 3.8889108
• Molar Refractivity: 76.9726 cm^3
• Polarizability: 30.704172 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206966

MP Biomedicals Rare Chemical collection