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

• ChemBase ID: 290971
• Molecular Formular: C11H13BrF3NO2S
• Molecular Mass: 360.1906296
• Monoisotopic Mass: 358.98024632
• SMILES: O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Br)CC
• InChI: InChI=1S/C11H13BrF3NO2S/c1-3-16(4-2)19(17,18)8-5-6-10(12)9(7-8)11(13,14)15/h5-7H,3-4H2,1-2H3
• InChIKey: YWTSSKIFTPDTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-diethyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Bromo-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 1020253-03-5
• PubChem SID: 180676502
• PubChem CID: 46738720

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: 27.261164 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%