4-(bromomethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 100119
• Molecular Formular: C13H11BrFNO2S
• Molecular Mass: 344.1993432
• Monoisotopic Mass: 342.96778982
• SMILES: S(=O)(=O)(c1ccc(cc1)CBr)Nc1ccc(cc1)F
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H11BrFNO2S/c14-9-10-1-7-13(8-2-10)19(17,18)16-12-5-3-11(15)4-6-12/h1-8,16H,9H2
• InChIKey: SFYHVQBHPYZLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(bromomethyl)-N-(4-fluorophenyl)benzenesulfonamide
• Synonyms: ((4-(Bromomethyl)phenyl)sulphonyl)(4-fluorophenyl)amine; 4-(Bromomethyl)-N-(4-fluorophenyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD00169942
• PubChem SID: 162087764
• PubChem CID: 2757069

CALCULATED PROPERTIES

• Acid pKa: 7.9575667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3750114
• LogD (pH = 7.4): 3.283675
• Log P: 3.3763504
• Molar Refractivity: 75.957 cm^3
• Polarizability: 29.500467 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant