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

C11H7F3O5S — CID 10913852

IUPAC(5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate
SMILESO=C1OCC(OS(=O)(=O)C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C11H7F3O5S/c12-11(13,14)20(16,17)19-8-6-18-10(15)9(8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyBQTSXCGRACPBHB-UHFFFAOYSA-N
MW308.23 g/mol
LogP1.82
Rot. Bonds3

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

(5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate (PubChem CID 10913852) has the molecular formula C11H7F3O5S and a molecular weight of 308.23 g/mol. Its IUPAC name is (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate
PubChem CID10913852
Molecular FormulaC11H7F3O5S
Molecular Weight308.23 g/mol
Exact Mass308.00
IUPAC Name(5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate
SMILESO=C1OCC(OS(=O)(=O)C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C11H7F3O5S/c12-11(13,14)20(16,17)19-8-6-18-10(15)9(8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyBQTSXCGRACPBHB-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 51.82
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 (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate (CID 10913852) is (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate is O=C1OCC(OS(=O)(=O)C(F)(F)F)=C1c1ccccc1.
What is the InChIKey of (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate?
The InChIKey is BQTSXCGRACPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O5S/c12-11(13,14)20(16,17)19-8-6-18-10(15)9(8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate?
(5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate has a molecular weight of 308.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-phenyl-2H-furan-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).