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

• ChemBase ID: 244042
• Molecular Formular: C6H8ClF3O2S
• Molecular Mass: 236.6397296
• Monoisotopic Mass: 235.98856284
• SMILES: C(C(SCC(=O)OCC)Cl)(F)(F)F
• Canonical SMILES: CCOC(=O)CSC(C(F)(F)F)Cl
• InChI: InChI=1S/C6H8ClF3O2S/c1-2-12-4(11)3-13-5(7)6(8,9)10/h5H,2-3H2,1H3
• InChIKey: NKPCTBBKBNCBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660744
• PubChem SID: 164299952
• PubChem CID: 4961750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4503562
• LogD (pH = 7.4): 2.4503562
• Log P: 2.4503562
• Molar Refractivity: 44.4136 cm^3
• Polarizability: 17.193111 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%