2-(oxolan-3-yl)ethyl trifluoromethanesulfonate

C7H11F3O4S — CID 174529412

IUPAC2-(oxolan-3-yl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC1CCOC1)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c8-7(9,10)15(11,12)14-4-2-6-1-3-13-5-6/h6H,1-5H2
InChIKeyWNVLILJMLQOEEP-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.28
Rot. Bonds4

About 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate

2-(oxolan-3-yl)ethyl trifluoromethanesulfonate (PubChem CID 174529412) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(oxolan-3-yl)ethyl trifluoromethanesulfonate
PubChem CID174529412
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name2-(oxolan-3-yl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC1CCOC1)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c8-7(9,10)15(11,12)14-4-2-6-1-3-13-5-6/h6H,1-5H2
InChIKeyWNVLILJMLQOEEP-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

2,2-difluoro-3-(oxolan-3-yl)propanoic acid
CID 105438514
N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61490796
fluoro 2-(oxolan-3-yl)acetate
CID 176972898
3,3,3-trifluoro-N-[2-(oxolan-3-yl)ethyl]propan-1-amine
CID 102672424
3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 91598779
oxan-4-yl trifluoromethanesulfonate
CID 22736208
5-(oxolan-3-yl)pentanoic acid
CID 142409072
1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 102621715
2-[oxolan-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265902
2-(oxolan-3-yl)ethanamine
CID 22355254
(3S)-3-(2-iodoethyl)oxolane
CID 97296763
oxolan-3-ylmethyl 2-(2,2,2-trifluoroethylamino)acetate
CID 79258784

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate (CID 174529412) is 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate is O=S(=O)(OCCC1CCOC1)C(F)(F)F.
What is the InChIKey of 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
The InChIKey is WNVLILJMLQOEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c8-7(9,10)15(11,12)14-4-2-6-1-3-13-5-6/h6H,1-5H2.
What are the key properties of 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate?
2-(oxolan-3-yl)ethyl trifluoromethanesulfonate has a molecular weight of 248.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 174529412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).