3-bromo-N-cyclopropyl-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 99988
• Molecular Formular: C10H9BrF3NO2S
• Molecular Mass: 344.1481696
• Monoisotopic Mass: 342.94894619
• SMILES: O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NC1CC1
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H9BrF3NO2S/c11-7-3-6(10(12,13)14)4-9(5-7)18(16,17)15-8-1-2-8/h3-5,8,15H,1-2H2
• InChIKey: KXRRBDGSHXCGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclopropyl-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-cyclopropyl-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-cyclopropyl-5-(trifluoromethyl)benzenesulphonamide; 3-Bromo-5-(N-cyclopropylsulphamoyl)benzotrifluoride; 3-Bromo-N-cyclopropyl-5-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 951884-61-0
• MDL Number: MFCD09801015
• PubChem SID: 162086234
• PubChem CID: 26986221

CALCULATED PROPERTIES

• Acid pKa: 9.318078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9150598
• LogD (pH = 7.4): 2.910503
• Log P: 2.9151182
• Molar Refractivity: 63.9203 cm^3
• Polarizability: 24.813797 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%