[(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate

C7H7F3O5S — CID 129389714

IUPAC[(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)[C@H](C)OC1=O
InChIInChI=1S/C7H7F3O5S/c1-3-5(4(2)14-6(3)11)15-16(12,13)7(8,9)10/h4H,1-2H3/t4-/m0/s1
InChIKeyJGRFHZPYIZKMIR-BYPYZUCNSA-N
MW260.19 g/mol
LogP1.07
Rot. Bonds2

About [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate

[(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate (PubChem CID 129389714) has the molecular formula C7H7F3O5S and a molecular weight of 260.19 g/mol. Its IUPAC name is [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate
PubChem CID129389714
Molecular FormulaC7H7F3O5S
Molecular Weight260.19 g/mol
Exact Mass260.00
IUPAC Name[(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)[C@H](C)OC1=O
InChIInChI=1S/C7H7F3O5S/c1-3-5(4(2)14-6(3)11)15-16(12,13)7(8,9)10/h4H,1-2H3/t4-/m0/s1
InChIKeyJGRFHZPYIZKMIR-BYPYZUCNSA-N
XLogP1.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.07
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 [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate (CID 129389714) is [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)[C@H](C)OC1=O.
What is the InChIKey of [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate?
The InChIKey is JGRFHZPYIZKMIR-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H7F3O5S/c1-3-5(4(2)14-6(3)11)15-16(12,13)7(8,9)10/h4H,1-2H3/t4-/m0/s1.
What are the key properties of [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate?
[(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate has a molecular weight of 260.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethyl-5-oxo-2H-furan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129389714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).