methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C9H11F3O5S — CID 11077056

IUPACmethyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H11F3O5S/c1-16-8(13)6-4-2-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3
InChIKeyROJQBRZVYZOCNE-UHFFFAOYSA-N
MW288.24 g/mol
LogP1.85
Rot. Bonds3

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

methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 11077056) has the molecular formula C9H11F3O5S and a molecular weight of 288.24 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID11077056
Molecular FormulaC9H11F3O5S
Molecular Weight288.24 g/mol
Exact Mass288.03
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C9H11F3O5S/c1-16-8(13)6-4-2-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3
InChIKeyROJQBRZVYZOCNE-UHFFFAOYSA-N
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.85
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 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 11077056) is methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is ROJQBRZVYZOCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O5S/c1-16-8(13)6-4-2-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 288.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 11077056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).