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

• ChemBase ID: 228595
• Molecular Formular: C13H9BrClNO4S
• Molecular Mass: 390.63686
• Monoisotopic Mass: 388.91241845
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H9BrClNO4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-7-8(13(17)18)1-6-11(12)15/h1-7,16H,(H,17,18)
• InChIKey: UPDFFRNGNMGTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720434
• PubChem SID: 164284505
• PubChem CID: 2369451

CALCULATED PROPERTIES

• Acid pKa: 3.7923424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7739875
• LogD (pH = 7.4): -0.12062118
• Log P: 3.4912913
• Molar Refractivity: 82.574 cm^3
• Polarizability: 32.454693 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): 4.207

Product Information

• Purity: 95%