2-bromo-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 94012
• Molecular Formular: C7H5BrF3NO2S
• Molecular Mass: 304.0843096
• Monoisotopic Mass: 302.91764607
• SMILES: S(=O)(=O)(c1c(c(ccc1)C(F)(F)F)Br)N
• Canonical SMILES: Brc1c(cccc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO2S/c8-6-4(7(9,10)11)2-1-3-5(6)15(12,13)14/h1-3H,(H2,12,13,14)
• InChIKey: GRFQCVDQEXIKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-Bromo-3-(trifluoromethyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD03425152
• PubChem SID: 162080667
• PubChem CID: 2782907

CALCULATED PROPERTIES

• Acid pKa: 9.013108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2257597
• LogD (pH = 7.4): 2.2166255
• Log P: 2.2258778
• Molar Refractivity: 51.8124 cm^3
• Polarizability: 20.20251 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant