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

• ChemBase ID: 99970
• Molecular Formular: C11H13BrF3NO2S
• Molecular Mass: 360.1906296
• Monoisotopic Mass: 358.98024632
• SMILES: Brc1cc(cc(c1)S(=O)(=O)N(CC)CC)C(F)(F)F
• Canonical SMILES: CCN(S(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C11H13BrF3NO2S/c1-3-16(4-2)19(17,18)10-6-8(11(13,14)15)5-9(12)7-10/h5-7H,3-4H2,1-2H3
• InChIKey: SGMCPKZHSCXYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 951885-25-9
• MDL Number: MFCD09800988
• PubChem SID: 162086216
• PubChem CID: 26986208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3868458
• LogD (pH = 7.4): 3.3868458
• Log P: 3.3868458
• Molar Refractivity: 71.103 cm^3
• Polarizability: 27.260042 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%