methyl 2-(fluorosulfonyl)acetate

• ChemBase ID: 263872
• Molecular Formular: C3H5FO4S
• Molecular Mass: 156.1328032
• Monoisotopic Mass: 155.98925786
• SMILES: S(=O)(=O)(CC(=O)OC)F
• Canonical SMILES: COC(=O)CS(=O)(=O)F
• InChI: InChI=1S/C3H5FO4S/c1-8-3(5)2-9(4,6)7/h2H2,1H3
• InChIKey: FZXBSVQEXGORTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(fluorosulfonyl)acetate
• IUPAC Traditional name: methyl 2-(fluorosulfonyl)acetate
• Synonyms: methyl 2-(fluorosulfonyl)acetate

Database IDs

• MDL Number: MFCD13196190
• PubChem SID: 164319782
• PubChem CID: 12557631

CALCULATED PROPERTIES

• Acid pKa: 10.376036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40212727
• LogD (pH = 7.4): -0.40257955
• Log P: -0.40212148
• Molar Refractivity: 26.6933 cm^3
• Polarizability: 11.375014 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.259

Product Information

• Purity: 95%