ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate

C13H13F5O6S — CID 86593050

IUPACethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C13H13F5O6S/c1-3-22-11(12(19)23-4-2)10-8(14)5-7(6-9(10)15)24-25(20,21)13(16,17)18/h5-6,11H,3-4H2,1-2H3
InChIKeyQCIFLUYHFJOBLC-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate

ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate (PubChem CID 86593050) has the molecular formula C13H13F5O6S and a molecular weight of 392.30 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate
PubChem CID86593050
Molecular FormulaC13H13F5O6S
Molecular Weight392.30 g/mol
Exact Mass392.04
IUPAC Nameethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C13H13F5O6S/c1-3-22-11(12(19)23-4-2)10-8(14)5-7(6-9(10)15)24-25(20,21)13(16,17)18/h5-6,11H,3-4H2,1-2H3
InChIKeyQCIFLUYHFJOBLC-UHFFFAOYSA-N
XLogP2.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate?
The IUPAC name of ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate (CID 86593050) is ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate.
What is the SMILES notation for ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate?
The canonical SMILES for ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate is CCOC(=O)C(OCC)c1c(F)cc(OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate?
The InChIKey is QCIFLUYHFJOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O6S/c1-3-22-11(12(19)23-4-2)10-8(14)5-7(6-9(10)15)24-25(20,21)13(16,17)18/h5-6,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate?
ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate has a molecular weight of 392.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-2-ethoxyacetate is sourced from PubChem (CID 86593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).