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

• ChemBase ID: 228509
• Molecular Formular: C13H10BrNO4S
• Molecular Mass: 356.1918
• Monoisotopic Mass: 354.95139081
• SMILES: S(=O)(=O)(Nc1ccc(Br)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10BrNO4S/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: FSENLNZWRUKHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00622726
• PubChem SID: 164284419
• PubChem CID: 1097195

CALCULATED PROPERTIES

• Acid pKa: 3.7436328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1290326
• LogD (pH = 7.4): -0.5106099
• Log P: 2.8872466
• Molar Refractivity: 77.7692 cm^3
• Polarizability: 30.451254 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 3.723

Product Information

• Purity: 95%