ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

C9H11F3O5S — CID 2779887

IUPACethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C9H11F3O5S/c1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3
InChIKeyZFLPJHGXVFJDCI-UHFFFAOYSA-N
MW288.24 g/mol
LogP1.85
Rot. Bonds4

About ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (PubChem CID 2779887) has the molecular formula C9H11F3O5S and a molecular weight of 288.24 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
PubChem CID2779887
Molecular FormulaC9H11F3O5S
Molecular Weight288.24 g/mol
Exact Mass288.03
IUPAC Nameethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C9H11F3O5S/c1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3
InChIKeyZFLPJHGXVFJDCI-UHFFFAOYSA-N
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.85
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 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (CID 2779887) is ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC1.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The InChIKey is ZFLPJHGXVFJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O5S/c1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate has a molecular weight of 288.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 2779887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).