ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C11H15F3O5S — CID 21187513

IUPACethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)CC1
InChIInChI=1S/C11H15F3O5S/c1-3-18-10(15)8-5-4-7(2)6-9(8)19-20(16,17)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyGNCPGXBJUUAXGA-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.49
Rot. Bonds4

About ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 21187513) has the molecular formula C11H15F3O5S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID21187513
Molecular FormulaC11H15F3O5S
Molecular Weight316.30 g/mol
Exact Mass316.06
IUPAC Nameethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)CC1
InChIInChI=1S/C11H15F3O5S/c1-3-18-10(15)8-5-4-7(2)6-9(8)19-20(16,17)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyGNCPGXBJUUAXGA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 21187513) is ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)CC1.
What is the InChIKey of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is GNCPGXBJUUAXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5S/c1-3-18-10(15)8-5-4-7(2)6-9(8)19-20(16,17)11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-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-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 21187513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).