N-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299728
• Molecular Formular: C13H8BrF4NO2S
• Molecular Mass: 398.1707328
• Monoisotopic Mass: 396.93952438
• SMILES: c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc1ccc(cc1F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8BrF4NO2S/c14-9-3-6-12(11(15)7-9)19-22(20,21)10-4-1-8(2-5-10)13(16,17)18/h1-7,19H
• InChIKey: FIXVIFSTTKYVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(4-Bromo-2-fluorophenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD18092611
• PubChem SID: 180685259
• PubChem CID: 26969888

CALCULATED PROPERTIES

• Acid pKa: 8.451794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2497845
• LogD (pH = 7.4): 4.2176566
• Log P: 4.250214
• Molar Refractivity: 76.7031 cm^3
• Polarizability: 29.271782 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%