ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate

C7H6F3NO6S — CID 25186750

IUPACethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C7H6F3NO6S/c1-2-15-5(12)4-3-16-6(11-4)17-18(13,14)7(8,9)10/h3H,2H2,1H3
InChIKeyBUAIIRXYSCTQPL-UHFFFAOYSA-N
MW289.19 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate

ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate (PubChem CID 25186750) has the molecular formula C7H6F3NO6S and a molecular weight of 289.19 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate
PubChem CID25186750
Molecular FormulaC7H6F3NO6S
Molecular Weight289.19 g/mol
Exact Mass288.99
IUPAC Nameethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C7H6F3NO6S/c1-2-15-5(12)4-3-16-6(11-4)17-18(13,14)7(8,9)10/h3H,2H2,1H3
InChIKeyBUAIIRXYSCTQPL-UHFFFAOYSA-N
XLogP1.08
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate (CID 25186750) is ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate?
The InChIKey is BUAIIRXYSCTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO6S/c1-2-15-5(12)4-3-16-6(11-4)17-18(13,14)7(8,9)10/h3H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate?
ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate has a molecular weight of 289.19 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyloxy)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 25186750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).