methyl 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetate

• ChemBase ID: 244036
• Molecular Formular: C5H6ClF3O2S
• Molecular Mass: 222.6131496
• Monoisotopic Mass: 221.97291277
• SMILES: C(C(SCC(=O)OC)Cl)(F)(F)F
• Canonical SMILES: COC(=O)CSC(C(F)(F)F)Cl
• InChI: InChI=1S/C5H6ClF3O2S/c1-11-3(10)2-12-4(6)5(7,8)9/h4H,2H2,1H3
• InChIKey: WEVUUZBQKGIEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetate
• Synonyms: methyl [(1-chloro-2,2,2-trifluoroethyl)thio]acetate

Database IDs

• MDL Number: MFCD06660743
• PubChem SID: 164299946
• PubChem CID: 4961749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0935483
• LogD (pH = 7.4): 2.0935483
• Log P: 2.0935483
• Molar Refractivity: 39.665 cm^3
• Polarizability: 15.435215 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%