N-(5-bromo-2-fluorophenyl)methanesulfonamide

• ChemBase ID: 241215
• Molecular Formular: C7H7BrFNO2S
• Molecular Mass: 268.1033832
• Monoisotopic Mass: 266.93648969
• SMILES: S(=O)(=O)(Nc1cc(ccc1F)Br)C
• Canonical SMILES: Fc1ccc(cc1NS(=O)(=O)C)Br
• InChI: InChI=1S/C7H7BrFNO2S/c1-13(11,12)10-7-4-5(8)2-3-6(7)9/h2-4,10H,1H3
• InChIKey: IYFUTBTVGXZICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(5-bromo-2-fluorophenyl)methanesulfonamide
• Synonyms: N-(5-bromo-2-fluorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD01213916
• PubChem SID: 164297125
• PubChem CID: 59770375

CALCULATED PROPERTIES

• Acid pKa: 6.915644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2433717
• LogD (pH = 7.4): 0.7799888
• Log P: 1.2578396
• Molar Refractivity: 50.5804 cm^3
• Polarizability: 20.282862 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%