(2-oxopyran-3-yl) trifluoromethanesulfonate

C6H3F3O5S — CID 50901598

IUPAC(2-oxopyran-3-yl) trifluoromethanesulfonate
SMILESO=c1occcc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3O5S/c7-6(8,9)15(11,12)14-4-2-1-3-13-5(4)10/h1-3H
InChIKeyWEQIQBJSTNLUCO-UHFFFAOYSA-N
MW244.15 g/mol
LogP0.87
Rot. Bonds2

About (2-oxopyran-3-yl) trifluoromethanesulfonate

(2-oxopyran-3-yl) trifluoromethanesulfonate (PubChem CID 50901598) has the molecular formula C6H3F3O5S and a molecular weight of 244.15 g/mol. Its IUPAC name is (2-oxopyran-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxopyran-3-yl) trifluoromethanesulfonate
PubChem CID50901598
Molecular FormulaC6H3F3O5S
Molecular Weight244.15 g/mol
Exact Mass243.97
IUPAC Name(2-oxopyran-3-yl) trifluoromethanesulfonate
SMILESO=c1occcc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3O5S/c7-6(8,9)15(11,12)14-4-2-1-3-13-5(4)10/h1-3H
InChIKeyWEQIQBJSTNLUCO-UHFFFAOYSA-N
XLogP0.87
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxopyran-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxopyran-3-yl) trifluoromethanesulfonate (CID 50901598) is (2-oxopyran-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxopyran-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxopyran-3-yl) trifluoromethanesulfonate is O=c1occcc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-oxopyran-3-yl) trifluoromethanesulfonate?
The InChIKey is WEQIQBJSTNLUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3O5S/c7-6(8,9)15(11,12)14-4-2-1-3-13-5(4)10/h1-3H.
What are the key properties of (2-oxopyran-3-yl) trifluoromethanesulfonate?
(2-oxopyran-3-yl) trifluoromethanesulfonate has a molecular weight of 244.15 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopyran-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 50901598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).