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

• ChemBase ID: 290563
• Molecular Formular: C10H9BrF3NO2S
• Molecular Mass: 344.1481696
• Monoisotopic Mass: 342.94894619
• SMILES: O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)NC1CC1
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H9BrF3NO2S/c11-9-4-3-7(5-8(9)10(12,13)14)18(16,17)15-6-1-2-6/h3-6,15H,1-2H2
• InChIKey: IJEJCBQLVWQHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 1330750-34-9
• PubChem SID: 180676094
• PubChem CID: 56776808

CALCULATED PROPERTIES

• Acid pKa: 9.42029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.915072
• LogD (pH = 7.4): 2.9114656
• Log P: 2.9151182
• Molar Refractivity: 63.9203 cm^3
• Polarizability: 24.814896 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%