3-(trifluoroacetamido)propane-1-sulfonyl chloride

• ChemBase ID: 814272
• Molecular Formular: C5H7ClF3NO3S
• Molecular Mass: 253.6271896
• Monoisotopic Mass: 252.97872643
• SMILES: C(CCNC(=O)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: O=C(C(F)(F)F)NCCCS(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClF3NO3S/c6-14(12,13)3-1-2-10-4(11)5(7,8)9/h1-3H2,(H,10,11)
• InChIKey: LQKXHLBBUNNZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoroacetamido)propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-(trifluoroacetamido)propane-1-sulfonyl chloride
• Synonyms: 3-(2,2,2-trifluoroacetamido)propane-1-sulfonyl chloride

Database IDs

• CAS Number: 70107-57-2

CALCULATED PROPERTIES

• Acid pKa: 4.910621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3582161
• LogD (pH = 7.4): -0.7608175
• Log P: 0.17136313
• Molar Refractivity: 43.4962 cm^3
• Polarizability: 17.241901 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%