3-bromo-N,N-dimethyl-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 99989
• Molecular Formular: C9H9BrF3NO2S
• Molecular Mass: 332.1374696
• Monoisotopic Mass: 330.94894619
• SMILES: O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)N(C)C
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)N(C)C)C(F)(F)F
• InChI: InChI=1S/C9H9BrF3NO2S/c1-14(2)17(15,16)8-4-6(9(11,12)13)3-7(10)5-8/h3-5H,1-2H3
• InChIKey: GXVWCTMBINFRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 951884-65-4
• MDL Number: MFCD09801011
• PubChem SID: 162086235
• PubChem CID: 26986222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.67323
• LogD (pH = 7.4): 2.67323
• Log P: 2.67323
• Molar Refractivity: 61.6058 cm^3
• Polarizability: 23.712519 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%