ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate

C18H19F3O5S — CID 138978719

IUPACethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(C)cc2OS(=O)(=O)C(F)(F)F)C=CCC=C1
InChIInChI=1S/C18H19F3O5S/c1-3-25-16(22)17(9-5-4-6-10-17)12-14-8-7-13(2)11-15(14)26-27(23,24)18(19,20)21/h5-11H,3-4,12H2,1-2H3
InChIKeyVQSWVWSZUVJSNJ-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.83
Rot. Bonds6

About ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate

ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 138978719) has the molecular formula C18H19F3O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID138978719
Molecular FormulaC18H19F3O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Nameethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(C)cc2OS(=O)(=O)C(F)(F)F)C=CCC=C1
InChIInChI=1S/C18H19F3O5S/c1-3-25-16(22)17(9-5-4-6-10-17)12-14-8-7-13(2)11-15(14)26-27(23,24)18(19,20)21/h5-11H,3-4,12H2,1-2H3
InChIKeyVQSWVWSZUVJSNJ-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate (CID 138978719) is ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate is CCOC(=O)C1(Cc2ccc(C)cc2OS(=O)(=O)C(F)(F)F)C=CCC=C1.
What is the InChIKey of ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is VQSWVWSZUVJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O5S/c1-3-25-16(22)17(9-5-4-6-10-17)12-14-8-7-13(2)11-15(14)26-27(23,24)18(19,20)21/h5-11H,3-4,12H2,1-2H3.
What are the key properties of ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 138978719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).