ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C10H11F5O5S — CID 87294934

IUPACethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(F)(F)C1
InChIInChI=1S/C10H11F5O5S/c1-2-19-8(16)6-5-9(11,12)4-3-7(6)20-21(17,18)10(13,14)15/h2-5H2,1H3
InChIKeyGCGGLELFFBJJGY-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.49
Rot. Bonds4

About ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 87294934) has the molecular formula C10H11F5O5S and a molecular weight of 338.25 g/mol. Its IUPAC name is ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID87294934
Molecular FormulaC10H11F5O5S
Molecular Weight338.25 g/mol
Exact Mass338.02
IUPAC Nameethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(F)(F)C1
InChIInChI=1S/C10H11F5O5S/c1-2-19-8(16)6-5-9(11,12)4-3-7(6)20-21(17,18)10(13,14)15/h2-5H2,1H3
InChIKeyGCGGLELFFBJJGY-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.49
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 ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 87294934) is ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(F)(F)C1.
What is the InChIKey of ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is GCGGLELFFBJJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O5S/c1-2-19-8(16)6-5-9(11,12)4-3-7(6)20-21(17,18)10(13,14)15/h2-5H2,1H3.
What are the key properties of ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 338.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 87294934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).