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

• ChemBase ID: 290992
• Molecular Formular: C8H7BrF3NO2S
• Molecular Mass: 318.1108896
• Monoisotopic Mass: 316.93329613
• SMILES: O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H7BrF3NO2S/c1-13-16(14,15)5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3
• InChIKey: NAECPINMLAJRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020253-01-3
• PubChem SID: 180676523
• PubChem CID: 46738701

CALCULATED PROPERTIES

• Acid pKa: 9.440896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4495096
• LogD (pH = 7.4): 2.4460695
• Log P: 2.4495537
• Molar Refractivity: 56.7091 cm^3
• Polarizability: 21.951221 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%