1-(oxolan-3-yl)ethyl trifluoromethanesulfonate

C7H11F3O4S — CID 102621715

IUPAC1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C1CCOC1
InChIInChI=1S/C7H11F3O4S/c1-5(6-2-3-13-4-6)14-15(11,12)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyFPMYPPCZJSPGOF-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.28
Rot. Bonds3

About 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate

1-(oxolan-3-yl)ethyl trifluoromethanesulfonate (PubChem CID 102621715) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
PubChem CID102621715
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C1CCOC1
InChIInChI=1S/C7H11F3O4S/c1-5(6-2-3-13-4-6)14-15(11,12)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyFPMYPPCZJSPGOF-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(1R)-1-methoxyethyl]oxolane
CID 178131318
propan-2-yl trifluoromethanesulfonate
CID 10877967
2-methoxy-2-(oxolan-3-yl)ethanesulfonyl fluoride
CID 165459370
[(1S)-1-[(3R)-oxolan-3-yl]ethyl] (2S)-2-[methyl(2,2,2-trifluoroethyl)amino]propanoate
CID 100909747
3-(1-ethoxyethyl)oxolane
CID 11788363
(1S)-1-[(3R)-oxolan-3-yl]ethanol
CID 95763789
1-cyclopropyloxyethyl trifluoromethanesulfonate
CID 154943234
3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 91598779
oxan-4-yl trifluoromethanesulfonate
CID 22736208
(2S)-2-fluoro-2-[(3R)-oxolan-3-yl]acetic acid
CID 129372213
3-[1-[(E)-prop-1-enoxy]ethyl]oxolane
CID 176604277
2-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 174529412

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate (CID 102621715) is 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
The InChIKey is FPMYPPCZJSPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-5(6-2-3-13-4-6)14-15(11,12)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
1-(oxolan-3-yl)ethyl trifluoromethanesulfonate has a molecular weight of 248.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 102621715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).