3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate

• ChemBase ID: 101843
• Molecular Formular: C6H7F3O4S
• Molecular Mass: 232.1775896
• Monoisotopic Mass: 232.00171436
• SMILES: S(=O)(=O)(C(F)(F)F)OC1=CCOCC1
• Canonical SMILES: O=S(=O)(C(F)(F)F)OC1=CCOCC1
• InChI: InChI=1S/C6H7F3O4S/c7-6(8,9)14(10,11)13-5-1-3-12-4-2-5/h1H,2-4H2
• InChIKey: QXCAHEXKUMUTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate
• IUPAC Traditional name: 3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate
• Synonyms: 3,6-dihydro-2H-pyran-4-yl trifluoromethanesulfonate; 3,6-Dihydro-2H-pyran-4-yl trifluoro-methanesulfonate

Database IDs

• CAS Number: 188975-30-6
• MDL Number: MFCD09997709
• PubChem SID: 162088628
• PubChem CID: 11356703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3836287
• LogD (pH = 7.4): 1.3836287
• Log P: 1.3836287
• Molar Refractivity: 41.3227 cm^3
• Polarizability: 16.252115 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%; 96%