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

C17H17F3O5S — CID 138978518

IUPACethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2OS(=O)(=O)C(F)(F)F)C=CCC=C1
InChIInChI=1S/C17H17F3O5S/c1-2-24-15(21)16(10-6-3-7-11-16)12-13-8-4-5-9-14(13)25-26(22,23)17(18,19)20/h4-11H,2-3,12H2,1H3
InChIKeySENAFWFCCLVSAS-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.52
Rot. Bonds6

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

ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 138978518) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID138978518
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Nameethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2OS(=O)(=O)C(F)(F)F)C=CCC=C1
InChIInChI=1S/C17H17F3O5S/c1-2-24-15(21)16(10-6-3-7-11-16)12-13-8-4-5-9-14(13)25-26(22,23)17(18,19)20/h4-11H,2-3,12H2,1H3
InChIKeySENAFWFCCLVSAS-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.52
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-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate (CID 138978518) is ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate is CCOC(=O)C1(Cc2ccccc2OS(=O)(=O)C(F)(F)F)C=CCC=C1.
What is the InChIKey of ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is SENAFWFCCLVSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O5S/c1-2-24-15(21)16(10-6-3-7-11-16)12-13-8-4-5-9-14(13)25-26(22,23)17(18,19)20/h4-11H,2-3,12H2,1H3.
What are the key properties of ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate?
ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 390.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 138978518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).