ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C13H21F3O5S — CID 178085525

IUPACethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCC.COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)CC1
InChIInChI=1S/C11H15F3O5S.C2H6/c1-10(2)5-4-7(9(15)18-3)8(6-10)19-20(16,17)11(12,13)14;1-2/h4-6H2,1-3H3;1-2H3
InChIKeyOUFSWQVJQFZIFR-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.52
Rot. Bonds3

About ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 178085525) has the molecular formula C13H21F3O5S and a molecular weight of 346.37 g/mol. Its IUPAC name is ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID178085525
Molecular FormulaC13H21F3O5S
Molecular Weight346.37 g/mol
Exact Mass346.11
IUPAC Nameethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCC.COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)CC1
InChIInChI=1S/C11H15F3O5S.C2H6/c1-10(2)5-4-7(9(15)18-3)8(6-10)19-20(16,17)11(12,13)14;1-2/h4-6H2,1-3H3;1-2H3
InChIKeyOUFSWQVJQFZIFR-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.52
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 ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 178085525) is ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is CC.COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)CC1.
What is the InChIKey of ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is OUFSWQVJQFZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O5S.C2H6/c1-10(2)5-4-7(9(15)18-3)8(6-10)19-20(16,17)11(12,13)14;1-2/h4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 346.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 178085525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).