2-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}benzene-1-sulfonamide

• ChemBase ID: 301752
• Molecular Formular: C14H11BrF3NO2S
• Molecular Mass: 394.2068496
• Monoisotopic Mass: 392.96459626
• SMILES: c1ccc(c(c1)S(=O)(=O)NCc1ccc(cc1)C(F)(F)F)Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11BrF3NO2S/c15-12-3-1-2-4-13(12)22(20,21)19-9-10-5-7-11(8-6-10)14(16,17)18/h1-8,19H,9H2
• InChIKey: MZQQYKUMLJYLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}benzenesulfonamide
• Synonyms: 2-Bromo-N-[4-(trifluoromethyl)benzyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD16564183

CALCULATED PROPERTIES

• Acid pKa: 9.135166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.173938
• LogD (pH = 7.4): 4.1670184
• Log P: 4.174027
• Molar Refractivity: 81.3217 cm^3
• Polarizability: 31.172062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%