3-[(4-iodophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228605
• Molecular Formular: C13H10INO4S
• Molecular Mass: 403.19227
• Monoisotopic Mass: 402.93752681
• SMILES: S(=O)(=O)(Nc1ccc(I)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: FJEWWICNTWMZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(4-iodophenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(4-Iodo-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD00658186
• PubChem SID: 164284515
• PubChem CID: 1081929

CALCULATED PROPERTIES

• Acid pKa: 3.7436328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2892295
• LogD (pH = 7.4): -0.35012725
• Log P: 3.0474384
• Molar Refractivity: 83.5089 cm^3
• Polarizability: 32.803642 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 3.983

Product Information

• Purity: 95%