ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

C11H15F3O5S — CID 178021750

IUPACethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C11H15F3O5S/c1-4-18-9(15)7-5-10(2,3)6-8(7)19-20(16,17)11(12,13)14/h4-6H2,1-3H3
InChIKeyISZDWXKEVWTJBM-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.49
Rot. Bonds4

About ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (PubChem CID 178021750) has the molecular formula C11H15F3O5S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
PubChem CID178021750
Molecular FormulaC11H15F3O5S
Molecular Weight316.30 g/mol
Exact Mass316.06
IUPAC Nameethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C11H15F3O5S/c1-4-18-9(15)7-5-10(2,3)6-8(7)19-20(16,17)11(12,13)14/h4-6H2,1-3H3
InChIKeyISZDWXKEVWTJBM-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
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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Related Compounds

Ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
CID 394599
Methyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate
CID 10880291
Ethyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclopent-1-enecarboxylate
CID 2779887
Methyl 4,4-dimethyl-2-[(trifluoromethylsulfonyl)oxy]cyclohex-1-ene-1-carboxylate
CID 87120370
Methyl 6,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 118626292
Ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 164675441
Ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 101023581
Ethyl 4-methyl-2-(trifluoromethanesulfonyloxy)cyclohex-1-enecarboxylate
CID 21187513
Methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 21364616
Methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 58237677
Methyl 5-ethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 58775777
Methyl 3,3-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 58862276

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (CID 178021750) is ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The InChIKey is ISZDWXKEVWTJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5S/c1-4-18-9(15)7-5-10(2,3)6-8(7)19-20(16,17)11(12,13)14/h4-6H2,1-3H3.
What are the key properties of ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
ethyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate has a molecular weight of 316.30 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 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 178021750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).