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

C5H2ClF3O5S — CID 46928409

IUPAC(4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESO=C1OCC(OS(=O)(=O)C(F)(F)F)=C1Cl
InChIInChI=1S/C5H2ClF3O5S/c6-3-2(1-13-4(3)10)14-15(11,12)5(7,8)9/h1H2
InChIKeyFKBKRGHUGKACSE-UHFFFAOYSA-N
MW266.58 g/mol
LogP0.86
Rot. Bonds2

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

(4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (PubChem CID 46928409) has the molecular formula C5H2ClF3O5S and a molecular weight of 266.58 g/mol. Its IUPAC name is (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
PubChem CID46928409
Molecular FormulaC5H2ClF3O5S
Molecular Weight266.58 g/mol
Exact Mass265.93
IUPAC Name(4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate
SMILESO=C1OCC(OS(=O)(=O)C(F)(F)F)=C1Cl
InChIInChI=1S/C5H2ClF3O5S/c6-3-2(1-13-4(3)10)14-15(11,12)5(7,8)9/h1H2
InChIKeyFKBKRGHUGKACSE-UHFFFAOYSA-N
XLogP0.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.58
LogP ≤ 50.86
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'}

Analyze (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate (CID 46928409) is (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is O=C1OCC(OS(=O)(=O)C(F)(F)F)=C1Cl.
What is the InChIKey of (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
The InChIKey is FKBKRGHUGKACSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF3O5S/c6-3-2(1-13-4(3)10)14-15(11,12)5(7,8)9/h1H2.
What are the key properties of (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate?
(4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate has a molecular weight of 266.58 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-oxo-2H-furan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 46928409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).