(2-bromo-4-chlorophenyl)methanesulfonamide

• ChemBase ID: 245157
• Molecular Formular: C7H7BrClNO2S
• Molecular Mass: 284.55798
• Monoisotopic Mass: 282.90693915
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)Cl)Br)N
• Canonical SMILES: Clc1ccc(c(c1)Br)CS(=O)(=O)N
• InChI: InChI=1S/C7H7BrClNO2S/c8-7-3-6(9)2-1-5(7)4-13(10,11)12/h1-3H,4H2,(H2,10,11,12)
• InChIKey: YTMAKWLPKMJEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741306
• PubChem SID: 164301067
• PubChem CID: 71683198

CALCULATED PROPERTIES

• Acid pKa: 10.187024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7142022
• LogD (pH = 7.4): 1.7135824
• Log P: 1.7142102
• Molar Refractivity: 55.2309 cm^3
• Polarizability: 22.398523 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.85

Product Information

• Purity: 95%