N-(4-bromo-2-chlorophenyl)methanesulfonamide

• ChemBase ID: 236282
• Molecular Formular: C7H7BrClNO2S
• Molecular Mass: 284.55798
• Monoisotopic Mass: 282.90693915
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)Br)Cl)C
• Canonical SMILES: Brc1ccc(c(c1)Cl)NS(=O)(=O)C
• InChI: InChI=1S/C7H7BrClNO2S/c1-13(11,12)10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
• InChIKey: UQKDFHKTGLZENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-chlorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-bromo-2-chlorophenyl)methanesulfonamide
• Synonyms: N-(4-bromo-2-chlorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD05116782
• PubChem SID: 164292192
• PubChem CID: 22774632

CALCULATED PROPERTIES

• Acid pKa: 7.7530065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7170402
• LogD (pH = 7.4): 1.5811673
• Log P: 1.7191823
• Molar Refractivity: 55.1688 cm^3
• Polarizability: 22.405146 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%