2-{[4-(methylsulfamoyl)phenyl]sulfanyl}benzoic acid

• ChemBase ID: 284975
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: S(=O)(=O)(c1ccc(Sc2c(C(=O)O)cccc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO4S2/c1-15-21(18,19)11-8-6-10(7-9-11)20-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: IBXQINPTFCSBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(methylsulfamoyl)phenyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(methylsulfamoyl)phenyl]sulfanyl}benzoic acid
• Synonyms: 2-{[4-(methylsulfamoyl)phenyl]sulfanyl}benzoic acid

Database IDs

• MDL Number: MFCD13699579
• PubChem SID: 180670506
• PubChem CID: 43453798

CALCULATED PROPERTIES

• Acid pKa: 3.3160558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4816686
• LogD (pH = 7.4): -0.7740784
• Log P: 2.649285
• Molar Refractivity: 83.0529 cm^3
• Polarizability: 32.434902 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%