2-[(4-sulfamoylphenyl)sulfanyl]benzoic acid

• ChemBase ID: 279315
• Molecular Formular: C13H11NO4S2
• Molecular Mass: 309.36074
• Monoisotopic Mass: 309.01294984
• SMILES: S(=O)(=O)(c1ccc(Sc2c(C(=O)O)cccc2)cc1)N
• Canonical SMILES: OC(=O)c1ccccc1Sc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H11NO4S2/c14-20(17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)(H2,14,17,18)
• InChIKey: MLMDACZFCYASQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-sulfamoylphenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(4-sulfamoylphenyl)sulfanyl]benzoic acid
• Synonyms: 2-[(4-sulfamoylphenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD13699562
• PubChem SID: 164335225
• PubChem CID: 43453737

CALCULATED PROPERTIES

• Acid pKa: 3.3160596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25799698
• LogD (pH = 7.4): -0.9976885
• Log P: 2.4256089
• Molar Refractivity: 78.1562 cm^3
• Polarizability: 30.602198 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%