3-bromo-N-ethyl-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 99982
• Molecular Formular: C9H9BrF3NO2S
• Molecular Mass: 332.1374696
• Monoisotopic Mass: 330.94894619
• SMILES: Brc1cc(cc(c1)S(=O)(=O)NCC)C(F)(F)F
• Canonical SMILES: CCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9BrF3NO2S/c1-2-14-17(15,16)8-4-6(9(11,12)13)3-7(10)5-8/h3-5,14H,2H2,1H3
• InChIKey: YOAJDJLFFZNDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-ethyl-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-ethyl-5-(trifluoromethyl)benzenesulphonamide; 3-Bromo-5-(N-ethylsulphamoyl)benzotrifluoride; 3-Bromo-N-ethyl-5-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 951884-79-0
• MDL Number: MFCD09801005
• PubChem SID: 162086228
• PubChem CID: 26986217

CALCULATED PROPERTIES

• Acid pKa: 9.329244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8063047
• LogD (pH = 7.4): 2.8018627
• Log P: 2.8063617
• Molar Refractivity: 61.4577 cm^3
• Polarizability: 23.712635 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%