N-(2-bromoethyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 95421
• Molecular Formular: C9H9BrF3NO2S
• Molecular Mass: 332.1374696
• Monoisotopic Mass: 330.94894619
• SMILES: S(=O)(=O)(c1cc(ccc1)C(F)(F)F)NCCBr
• Canonical SMILES: BrCCNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9BrF3NO2S/c10-4-5-14-17(15,16)8-3-1-2-7(6-8)9(11,12)13/h1-3,6,14H,4-5H2
• InChIKey: ULTDKFSWCLFKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-bromoethyl)-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: N1-(2-bromoethyl)-3-(trifluoromethyl)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00829016
• PubChem SID: 162082070
• PubChem CID: 2779740

CALCULATED PROPERTIES

• Acid pKa: 9.990898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5307739
• LogD (pH = 7.4): 2.5298007
• Log P: 2.5307863
• Molar Refractivity: 61.4131 cm^3
• Polarizability: 23.629808 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true