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

C6H5F3O5S — CID 10890188

IUPAC(4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)COC1=O
InChIInChI=1S/C6H5F3O5S/c1-3-4(2-13-5(3)10)14-15(11,12)6(7,8)9/h2H2,1H3
InChIKeyQYJKUXKIJXNAHY-UHFFFAOYSA-N
MW246.16 g/mol
LogP0.68
Rot. Bonds2

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

(4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (PubChem CID 10890188) has the molecular formula C6H5F3O5S and a molecular weight of 246.16 g/mol. Its IUPAC name is (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
PubChem CID10890188
Molecular FormulaC6H5F3O5S
Molecular Weight246.16 g/mol
Exact Mass245.98
IUPAC Name(4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)COC1=O
InChIInChI=1S/C6H5F3O5S/c1-3-4(2-13-5(3)10)14-15(11,12)6(7,8)9/h2H2,1H3
InChIKeyQYJKUXKIJXNAHY-UHFFFAOYSA-N
XLogP0.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 50.68
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-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (CID 10890188) is (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)COC1=O.
What is the InChIKey of (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The InChIKey is QYJKUXKIJXNAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O5S/c1-3-4(2-13-5(3)10)14-15(11,12)6(7,8)9/h2H2,1H3.
What are the key properties of (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
(4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate has a molecular weight of 246.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10890188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).