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

C5H2F4O5S — CID 139270126

IUPAC(4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESO=C1OCC(OS(=O)(=O)C(F)(F)F)=C1F
InChIInChI=1S/C5H2F4O5S/c6-3-2(1-13-4(3)10)14-15(11,12)5(7,8)9/h1H2
InChIKeyJXLJQCBPLSFDBV-UHFFFAOYSA-N
MW250.12 g/mol
LogP0.59
Rot. Bonds2

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

(4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (PubChem CID 139270126) has the molecular formula C5H2F4O5S and a molecular weight of 250.12 g/mol. Its IUPAC name is (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
PubChem CID139270126
Molecular FormulaC5H2F4O5S
Molecular Weight250.12 g/mol
Exact Mass249.96
IUPAC Name(4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESO=C1OCC(OS(=O)(=O)C(F)(F)F)=C1F
InChIInChI=1S/C5H2F4O5S/c6-3-2(1-13-4(3)10)14-15(11,12)5(7,8)9/h1H2
InChIKeyJXLJQCBPLSFDBV-UHFFFAOYSA-N
XLogP0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 50.59
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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Related Compounds

4-(Trifluoromethylsulfonyloxy)-2,5-dihydrofuran-2-one
CID 11075265
(2Z)-3-(Trifluoromethylsulfonyloxy)-4,4,4-trifluoro-2-butenoic acid ethyl ester
CID 10860029
4-Methyl-5-oxo-2,5-dihydrofuran-3-yl trifluoromethanesulfonate
CID 10890188
ethyl (E)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 22995359
Ethyl 4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 53676863
4-Fluoro-2-methyl-5-oxo-2,5-dihydrofuran-3-yl trifluoromethanesulfonate
CID 86709478
(5-oxo-2H-furan-4-yl) trifluoromethanesulfonate
CID 15883473
(4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
CID 46928409

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (CID 139270126) is (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is O=C1OCC(OS(=O)(=O)C(F)(F)F)=C1F.
What is the InChIKey of (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The InChIKey is JXLJQCBPLSFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F4O5S/c6-3-2(1-13-4(3)10)14-15(11,12)5(7,8)9/h1H2.
What are the key properties of (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
(4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate has a molecular weight of 250.12 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139270126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).