ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

C12H17F3O5S — CID 164675441

IUPACethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C(C)C)CC1
InChIInChI=1S/C12H17F3O5S/c1-4-19-11(16)9-6-5-8(7(2)3)10(9)20-21(17,18)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyUEQUDABXWIAFBV-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.74
Rot. Bonds5

About ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (PubChem CID 164675441) has the molecular formula C12H17F3O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
PubChem CID164675441
Molecular FormulaC12H17F3O5S
Molecular Weight330.32 g/mol
Exact Mass330.07
IUPAC Nameethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C(C)C)CC1
InChIInChI=1S/C12H17F3O5S/c1-4-19-11(16)9-6-5-8(7(2)3)10(9)20-21(17,18)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyUEQUDABXWIAFBV-UHFFFAOYSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.74
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 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (CID 164675441) is ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C(C)C)CC1.
What is the InChIKey of ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The InChIKey is UEQUDABXWIAFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5S/c1-4-19-11(16)9-6-5-8(7(2)3)10(9)20-21(17,18)12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 164675441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).