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

C6H4F4O5S — CID 86709478

IUPAC(4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESCC1OC(=O)C(F)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H4F4O5S/c1-2-4(3(7)5(11)14-2)15-16(12,13)6(8,9)10/h2H,1H3
InChIKeyJQRVHDYITLGLFM-UHFFFAOYSA-N
MW264.15 g/mol
LogP0.98
Rot. Bonds2

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

(4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (PubChem CID 86709478) has the molecular formula C6H4F4O5S and a molecular weight of 264.15 g/mol. Its IUPAC name is (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
PubChem CID86709478
Molecular FormulaC6H4F4O5S
Molecular Weight264.15 g/mol
Exact Mass263.97
IUPAC Name(4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESCC1OC(=O)C(F)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H4F4O5S/c1-2-4(3(7)5(11)14-2)15-16(12,13)6(8,9)10/h2H,1H3
InChIKeyJQRVHDYITLGLFM-UHFFFAOYSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 50.98
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-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (CID 86709478) is (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is CC1OC(=O)C(F)=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The InChIKey is JQRVHDYITLGLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4O5S/c1-2-4(3(7)5(11)14-2)15-16(12,13)6(8,9)10/h2H,1H3.
What are the key properties of (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
(4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate has a molecular weight of 264.15 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methyl-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86709478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).