ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C16H17F3O5S — CID 101023580

IUPACethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(c2ccccc2)C1
InChIInChI=1S/C16H17F3O5S/c1-2-23-15(20)13-10-12(11-6-4-3-5-7-11)8-9-14(13)24-25(21,22)16(17,18)19/h3-7,12H,2,8-10H2,1H3
InChIKeyVNGDSKGWXPGZFY-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.64
Rot. Bonds5

About ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 101023580) has the molecular formula C16H17F3O5S and a molecular weight of 378.37 g/mol. Its IUPAC name is ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID101023580
Molecular FormulaC16H17F3O5S
Molecular Weight378.37 g/mol
Exact Mass378.07
IUPAC Nameethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(c2ccccc2)C1
InChIInChI=1S/C16H17F3O5S/c1-2-23-15(20)13-10-12(11-6-4-3-5-7-11)8-9-14(13)24-25(21,22)16(17,18)19/h3-7,12H,2,8-10H2,1H3
InChIKeyVNGDSKGWXPGZFY-UHFFFAOYSA-N
XLogP3.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.64
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 ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 101023580) is ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCC(c2ccccc2)C1.
What is the InChIKey of ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is VNGDSKGWXPGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O5S/c1-2-23-15(20)13-10-12(11-6-4-3-5-7-11)8-9-14(13)24-25(21,22)16(17,18)19/h3-7,12H,2,8-10H2,1H3.
What are the key properties of ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 378.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 101023580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).