(4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate

C7H7F3O5S — CID 86709461

IUPAC(4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESCCC1=C(OS(=O)(=O)C(F)(F)F)COC1=O
InChIInChI=1S/C7H7F3O5S/c1-2-4-5(3-14-6(4)11)15-16(12,13)7(8,9)10/h2-3H2,1H3
InChIKeyRAOVXHQFPDAGJL-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.07
Rot. Bonds3

About (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate

(4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (PubChem CID 86709461) has the molecular formula C7H7F3O5S and a molecular weight of 260.19 g/mol. Its IUPAC name is (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
PubChem CID86709461
Molecular FormulaC7H7F3O5S
Molecular Weight260.19 g/mol
Exact Mass260.00
IUPAC Name(4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESCCC1=C(OS(=O)(=O)C(F)(F)F)COC1=O
InChIInChI=1S/C7H7F3O5S/c1-2-4-5(3-14-6(4)11)15-16(12,13)7(8,9)10/h2-3H2,1H3
InChIKeyRAOVXHQFPDAGJL-UHFFFAOYSA-N
XLogP1.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.07
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 (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (CID 86709461) is (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is CCC1=C(OS(=O)(=O)C(F)(F)F)COC1=O.
What is the InChIKey of (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The InChIKey is RAOVXHQFPDAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O5S/c1-2-4-5(3-14-6(4)11)15-16(12,13)7(8,9)10/h2-3H2,1H3.
What are the key properties of (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
(4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate has a molecular weight of 260.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86709461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).