3-bromo-N-[4-(trifluoromethoxy)phenyl]benzene-1-sulfonamide

• ChemBase ID: 301569
• Molecular Formular: C13H9BrF3NO3S
• Molecular Mass: 396.1796696
• Monoisotopic Mass: 394.94386081
• SMILES: c1cc(cc(c1)Br)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO3S/c14-9-2-1-3-12(8-9)22(19,20)18-10-4-6-11(7-5-10)21-13(15,16)17/h1-8,18H
• InChIKey: SZAQIQRIFIUFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[4-(trifluoromethoxy)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
• Synonyms: 3-Bromo-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD15526139

CALCULATED PROPERTIES

• Acid pKa: 7.864676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6591177
• LogD (pH = 7.4): 4.5493565
• Log P: 4.660775
• Molar Refractivity: 73.5833 cm^3
• Polarizability: 30.166492 Å^3
• Polar Surface Area: 55.4 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-P501A

Product Information

• Purity: 97%