ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C14H21F3O5S — CID 101023581

IUPACethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C(C)(C)C)C1
InChIInChI=1S/C14H21F3O5S/c1-5-21-12(18)10-8-9(13(2,3)4)6-7-11(10)22-23(19,20)14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyPYROQSCMLLQAOO-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.52
Rot. Bonds4

About ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 101023581) has the molecular formula C14H21F3O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID101023581
Molecular FormulaC14H21F3O5S
Molecular Weight358.38 g/mol
Exact Mass358.11
IUPAC Nameethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C(C)(C)C)C1
InChIInChI=1S/C14H21F3O5S/c1-5-21-12(18)10-8-9(13(2,3)4)6-7-11(10)22-23(19,20)14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyPYROQSCMLLQAOO-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
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'}

Analyze ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 101023581) is ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(C(C)(C)C)C1.
What is the InChIKey of ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is PYROQSCMLLQAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O5S/c1-5-21-12(18)10-8-9(13(2,3)4)6-7-11(10)22-23(19,20)14(15,16)17/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 101023581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).