2-(4-bromobenzenesulfonamido)benzoic acid

• ChemBase ID: 228453
• Molecular Formular: C13H10BrNO4S
• Molecular Mass: 356.1918
• Monoisotopic Mass: 354.95139081
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10BrNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: RPCZXFGZZGTKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-bromobenzenesulfonamido)benzoic acid
• Synonyms: 2-(4-Bromo-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 51012-29-4
• MDL Number: MFCD00583502
• PubChem SID: 164284363
• PubChem CID: 39852

CALCULATED PROPERTIES

• Acid pKa: 4.033568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4092011
• LogD (pH = 7.4): -0.33357558
• Log P: 2.8872466
• Molar Refractivity: 77.7692 cm^3
• Polarizability: 30.45246 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 4.197

Product Information

• Purity: 95%