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

• ChemBase ID: 301332
• Molecular Formular: C13H9BrF3NO2S
• Molecular Mass: 380.1802696
• Monoisotopic Mass: 378.94894619
• SMILES: c1cc(cc(c1)NS(=O)(=O)c1cccc(c1)Br)C(F)(F)F
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO2S/c14-10-4-2-6-12(8-10)21(19,20)18-11-5-1-3-9(7-11)13(15,16)17/h1-8,18H
• InChIKey: IXDPKPXMCXYYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15526122

CALCULATED PROPERTIES

• Acid pKa: 7.6761246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1049566
• LogD (pH = 7.4): 3.9484231
• Log P: 4.107512
• Molar Refractivity: 76.4867 cm^3
• Polarizability: 29.373213 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
• 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%