2-(trifluoromethyl)-1,3-oxathiolan-5-one

• ChemBase ID: 244071
• Molecular Formular: C4H3F3O2S
• Molecular Mass: 172.1256296
• Monoisotopic Mass: 171.980585
• SMILES: C1(C(F)(F)F)OC(=O)CS1
• Canonical SMILES: FC(C1SCC(=O)O1)(F)F
• InChI: InChI=1S/C4H3F3O2S/c5-4(6,7)3-9-2(8)1-10-3/h3H,1H2
• InChIKey: BYWPRQGFDWGIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,3-oxathiolan-5-one
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-oxathiolan-5-one
• Synonyms: 2-(trifluoromethyl)-1,3-oxathiolan-5-one

Database IDs

• MDL Number: MFCD06660750
• PubChem SID: 164299981
• PubChem CID: 4961756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2575334
• LogD (pH = 7.4): 1.2575334
• Log P: 1.2575334
• Molar Refractivity: 28.3527 cm^3
• Polarizability: 11.060592 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%