methyl 3-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]propanoate

• ChemBase ID: 244055
• Molecular Formular: C6H8ClF3O2S
• Molecular Mass: 236.6397296
• Monoisotopic Mass: 235.98856284
• SMILES: C(C(SCCC(=O)OC)Cl)(F)(F)F
• Canonical SMILES: COC(=O)CCSC(C(F)(F)F)Cl
• InChI: InChI=1S/C6H8ClF3O2S/c1-12-4(11)2-3-13-5(7)6(8,9)10/h5H,2-3H2,1H3
• InChIKey: HMFHISYGHCWQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]propanoate
• Synonyms: methyl 3-[(1-chloro-2,2,2-trifluoroethyl)thio]propanoate

Database IDs

• MDL Number: MFCD06660747
• PubChem SID: 164299965
• PubChem CID: 4961753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.538117
• LogD (pH = 7.4): 2.538117
• Log P: 2.538117
• Molar Refractivity: 44.266 cm^3
• Polarizability: 17.19045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%