oxetan-3-yl trifluoromethanesulfonate

• ChemBase ID: 248633
• Molecular Formular: C4H5F3O4S
• Molecular Mass: 206.1403096
• Monoisotopic Mass: 205.9860643
• SMILES: S(=O)(=O)(C(F)(F)F)OC1COC1
• Canonical SMILES: FC(S(=O)(=O)OC1COC1)(F)F
• InChI: InChI=1S/C4H5F3O4S/c5-4(6,7)12(8,9)11-3-1-10-2-3/h3H,1-2H2
• InChIKey: GKYAMYAOSBOCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: oxetan-3-yl trifluoromethanesulfonate
• Synonyms: oxetan-3-yl trifluoromethanesulfonate

Database IDs

• PubChem SID: 164304543
• PubChem CID: 71758543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3672644
• LogD (pH = 7.4): 1.3672644
• Log P: 1.3672644
• Molar Refractivity: 30.2089 cm^3
• Polarizability: 13.0386095 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%