methyl 3-(trifluoromethanesulfonyloxy)but-2-enoate

• ChemBase ID: 800329
• Molecular Formular: C6H7F3O5S
• Molecular Mass: 248.1769896
• Monoisotopic Mass: 247.99662898
• SMILES: C(=O)(C=C(C)OS(=O)(=O)C(F)(F)F)OC
• Canonical SMILES: COC(=O)C=C(OS(=O)(=O)C(F)(F)F)C
• InChI: InChI=1S/C6H7F3O5S/c1-4(3-5(10)13-2)14-15(11,12)6(7,8)9/h3H,1-2H3
• InChIKey: RSNDRPHGOLGQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trifluoromethanesulfonyloxy)but-2-enoate
• IUPAC Traditional name: methyl 3-(trifluoromethanesulfonyloxy)but-2-enoate
• Synonyms: 3-Trifluoromethanesulfonyloxy-but-2-enoic acid methyl ester

Database IDs

• CAS Number: 133559-43-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9083773
• LogD (pH = 7.4): 1.9083773
• Log P: 1.9083773
• Molar Refractivity: 43.0602 cm^3
• Polarizability: 17.154896 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%