ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate

C11H13F3O5S — CID 86692379

IUPACethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C=C1C
InChIInChI=1S/C11H13F3O5S/c1-3-18-10(15)9-5-4-8(6-7(9)2)19-20(16,17)11(12,13)14/h4,6,9H,3,5H2,1-2H3
InChIKeyCHOGHIQPVRYLIS-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate

ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 86692379) has the molecular formula C11H13F3O5S and a molecular weight of 314.28 g/mol. Its IUPAC name is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
PubChem CID86692379
Molecular FormulaC11H13F3O5S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C=C1C
InChIInChI=1S/C11H13F3O5S/c1-3-18-10(15)9-5-4-8(6-7(9)2)19-20(16,17)11(12,13)14/h4,6,9H,3,5H2,1-2H3
InChIKeyCHOGHIQPVRYLIS-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.27
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 4-bromo-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 139918279
ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 143066101
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 10319423
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate
CID 178085575
ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
CID 173489747
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate (CID 86692379) is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C=C1C.
What is the InChIKey of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is CHOGHIQPVRYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O5S/c1-3-18-10(15)9-5-4-8(6-7(9)2)19-20(16,17)11(12,13)14/h4,6,9H,3,5H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate?
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 314.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 86692379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).