methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C11H15F3O5S — CID 58237677

IUPACmethyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C)(C)C1
InChIInChI=1S/C11H15F3O5S/c1-10(2)5-4-8(7(6-10)9(15)18-3)19-20(16,17)11(12,13)14/h4-6H2,1-3H3
InChIKeyRRQMBADXYALRFP-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.49
Rot. Bonds3

About methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 58237677) has the molecular formula C11H15F3O5S and a molecular weight of 316.30 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID58237677
Molecular FormulaC11H15F3O5S
Molecular Weight316.30 g/mol
Exact Mass316.06
IUPAC Namemethyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C)(C)C1
InChIInChI=1S/C11H15F3O5S/c1-10(2)5-4-8(7(6-10)9(15)18-3)19-20(16,17)11(12,13)14/h4-6H2,1-3H3
InChIKeyRRQMBADXYALRFP-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 58237677) is methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C)(C)C1.
What is the InChIKey of methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is RRQMBADXYALRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5S/c1-10(2)5-4-8(7(6-10)9(15)18-3)19-20(16,17)11(12,13)14/h4-6H2,1-3H3.
What are the key properties of methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 58237677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).