2-bromo-N-cyclopropyl-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 96870
• Molecular Formular: C10H9BrF3NO3S
• Molecular Mass: 360.1475696
• Monoisotopic Mass: 358.94386081
• SMILES: S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)NC1CC1
• Canonical SMILES: Brc1cc(ccc1S(=O)(=O)NC1CC1)OC(F)(F)F
• InChI: InChI=1S/C10H9BrF3NO3S/c11-8-5-7(18-10(12,13)14)3-4-9(8)19(16,17)15-6-1-2-6/h3-6,15H,1-2H2
• InChIKey: DLYQRSNWDOGOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclopropyl-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: 2-Bromo-N-cyclopropyl-4-(trifluoromethoxy)benzenesulphonamide

Database IDs

• CAS Number: 957062-79-2
• PubChem SID: 162083514
• PubChem CID: 26985678

CALCULATED PROPERTIES

• Acid pKa: 9.250234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.468313
• LogD (pH = 7.4): 3.4629917
• Log P: 3.4683814
• Molar Refractivity: 61.0169 cm^3
• Polarizability: 25.625809 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant