1-bromo-N-bromomethanesulfonyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

• ChemBase ID: 96064
• Molecular Formular: C9H8Br2F3NO4S2
• Molecular Mass: 475.0973296
• Monoisotopic Mass: 472.8213584
• SMILES: N(c1cc(ccc1)C(F)(F)F)(S(=O)(=O)CBr)S(=O)(=O)CBr
• Canonical SMILES: BrCS(=O)(=O)N(S(=O)(=O)CBr)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8Br2F3NO4S2/c10-5-20(16,17)15(21(18,19)6-11)8-3-1-2-7(4-8)9(12,13)14/h1-4H,5-6H2
• InChIKey: PDZJXSAHDUGXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-N-bromomethanesulfonyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: 1-bromo-N-bromomethanesulfonyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
• Synonyms: bromo-N-[(bromomethyl)sulphonyl]-N-[3-(trifluoromethyl)phenyl]methanesulphonamide

Database IDs

• MDL Number: MFCD00174736
• PubChem SID: 162082713
• PubChem CID: 2780914

CALCULATED PROPERTIES

• Acid pKa: 19.21202
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6256113
• LogD (pH = 7.4): 2.6256113
• Log P: 2.6256113
• Molar Refractivity: 77.2708 cm^3
• Polarizability: 31.183147 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true