4-(4-bromobenzenesulfonamido)benzoic acid

• ChemBase ID: 228443
• Molecular Formular: C13H10BrNO4S
• Molecular Mass: 356.1918
• Monoisotopic Mass: 354.95139081
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10BrNO4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: LKXOWYHVOFFRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126145-99-1
• MDL Number: MFCD00590493
• PubChem SID: 164284353
• PubChem CID: 1034760

CALCULATED PROPERTIES

• Acid pKa: 4.4896083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.836806
• LogD (pH = 7.4): -0.0041184817
• Log P: 2.8872466
• Molar Refractivity: 77.7692 cm^3
• Polarizability: 30.450459 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 3.567

Product Information

• Purity: 95%