3-(4-bromobenzenesulfonamido)benzoic acid

• ChemBase ID: 228665
• Molecular Formular: C13H10BrNO4S
• Molecular Mass: 356.1918
• Monoisotopic Mass: 354.95139081
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10BrNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: BUTBMLDLLOBSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(4-bromobenzenesulfonamido)benzoic acid
• Synonyms: 3-(4-Bromo-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 59256-24-5
• MDL Number: MFCD00593145
• PubChem SID: 164284575
• PubChem CID: 2302232

CALCULATED PROPERTIES

• Acid pKa: 3.9658477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3433731
• LogD (pH = 7.4): -0.40221968
• Log P: 2.8872466
• Molar Refractivity: 77.7692 cm^3
• Polarizability: 30.4509 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 3.567

Product Information

• Purity: 95%