2-(trifluoroacetamido)ethane-1-sulfonyl chloride

• ChemBase ID: 814265
• Molecular Formular: C4H5ClF3NO3S
• Molecular Mass: 239.6006096
• Monoisotopic Mass: 238.96307637
• SMILES: C(CNC(=O)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: O=C(C(F)(F)F)NCCS(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClF3NO3S/c5-13(11,12)2-1-9-3(10)4(6,7)8/h1-2H2,(H,9,10)
• InChIKey: FJFXSAZUWBFCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoroacetamido)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(trifluoroacetamido)ethanesulfonyl chloride
• Synonyms: 2-(2,2,2-trifluoroacetamido)ethanesulfonyl chloride

Database IDs

• CAS Number: 70107-51-6

CALCULATED PROPERTIES

• Acid pKa: 4.368578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6455638
• LogD (pH = 7.4): -0.82841676
• Log P: 0.11140339
• Molar Refractivity: 38.6308 cm^3
• Polarizability: 15.504823 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%