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

• ChemBase ID: 21456
• Molecular Formular: C7H5BrF3NO2S
• Molecular Mass: 304.0843096
• Monoisotopic Mass: 302.91764607
• SMILES: c1(c(cc(cc1)Br)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5BrF3NO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H2,12,13,14)
• InChIKey: AHFGKYBAYSEBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Bromo-2-(trifluoromethyl)benzenesulfonamide; 4-Bromo-2-(trifluoromethyl)benzenesulphonamide

Database IDs

• CAS Number: 351003-62-8
• MDL Number: MFCD03094284
• PubChem SID: 160984763
• PubChem CID: 2778392

CALCULATED PROPERTIES

• Acid pKa: 8.382075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2253733
• LogD (pH = 7.4): 2.1879556
• Log P: 2.2258778
• Molar Refractivity: 51.8124 cm^3
• Polarizability: 20.197695 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%