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

C11H12F6O5S — CID 178085623

IUPACmethyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C(F)(F)F)CC1
InChIInChI=1S/C11H12F6O5S/c1-9(10(12,13)14)4-3-6(8(18)21-2)7(5-9)22-23(19,20)11(15,16)17/h3-5H2,1-2H3
InChIKeyMTTIRHJEJXEXQS-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.03
Rot. Bonds3

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

methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 178085623) has the molecular formula C11H12F6O5S and a molecular weight of 370.27 g/mol. Its IUPAC name is methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID178085623
Molecular FormulaC11H12F6O5S
Molecular Weight370.27 g/mol
Exact Mass370.03
IUPAC Namemethyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C(F)(F)F)CC1
InChIInChI=1S/C11H12F6O5S/c1-9(10(12,13)14)4-3-6(8(18)21-2)7(5-9)22-23(19,20)11(15,16)17/h3-5H2,1-2H3
InChIKeyMTTIRHJEJXEXQS-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.03
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

methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate
CID 118301410
ethyl (2R)-2-(methoxymethyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175827229
(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate
CID 143524122
methyl 2-amino-3,3-dimethylcyclopentene-1-carboxylate
CID 90258796
dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
CID 10918341
methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate
CID 11023638
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 178085623) is methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C(F)(F)F)CC1.
What is the InChIKey of methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is MTTIRHJEJXEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O5S/c1-9(10(12,13)14)4-3-6(8(18)21-2)7(5-9)22-23(19,20)11(15,16)17/h3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 370.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 178085623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).