ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C11H15F3O5S — CID 129379274

IUPACethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O5S/c1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14/h4H,3,5-7H2,1-2H3/t10-/m1/s1
InChIKeyMATCXSXYXVEFMV-SNVBAGLBSA-N
MW316.30 g/mol
LogP2.49
Rot. Bonds4

About ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 129379274) has the molecular formula C11H15F3O5S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID129379274
Molecular FormulaC11H15F3O5S
Molecular Weight316.30 g/mol
Exact Mass316.06
IUPAC Nameethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O5S/c1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14/h4H,3,5-7H2,1-2H3/t10-/m1/s1
InChIKeyMATCXSXYXVEFMV-SNVBAGLBSA-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'}

Analyze ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300261
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300271
[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 118679002
[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 150145771
amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane
CID 158409272
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 175703009
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
CID 118962993
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 129379274) is ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is MATCXSXYXVEFMV-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15F3O5S/c1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14/h4H,3,5-7H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-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 (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129379274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).