ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate

C17H17F3O6S — CID 89052074

IUPACethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
SMILESCCOC(=O)C(OCC)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C17H17F3O6S/c1-3-24-15(16(21)25-4-2)14-12-8-6-5-7-11(12)9-10-13(14)26-27(22,23)17(18,19)20/h5-10,15H,3-4H2,1-2H3
InChIKeyGVGGZVIEHAHKJB-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.71
Rot. Bonds7

About ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate

ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate (PubChem CID 89052074) has the molecular formula C17H17F3O6S and a molecular weight of 406.38 g/mol. Its IUPAC name is ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
PubChem CID89052074
Molecular FormulaC17H17F3O6S
Molecular Weight406.38 g/mol
Exact Mass406.07
IUPAC Nameethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
SMILESCCOC(=O)C(OCC)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C17H17F3O6S/c1-3-24-15(16(21)25-4-2)14-12-8-6-5-7-11(12)9-10-13(14)26-27(22,23)17(18,19)20/h5-10,15H,3-4H2,1-2H3
InChIKeyGVGGZVIEHAHKJB-UHFFFAOYSA-N
XLogP3.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
Methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate
CID 2764089
Ethyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 58135270
Ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate
CID 14113546
Methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
CID 11089341
Ethyl 3-(4-methylphenyl)-5-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808857
Methyl 2-(perfluoro-1-butanesulfonyloxy)-1-napthoate
CID 18353806
Methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
CID 20794206
Methyl 6-(((trifluoromethyl)sulfonyl)oxy)-1-naphthoate
CID 22622428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate (CID 89052074) is ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate is CCOC(=O)C(OCC)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The InChIKey is GVGGZVIEHAHKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O6S/c1-3-24-15(16(21)25-4-2)14-12-8-6-5-7-11(12)9-10-13(14)26-27(22,23)17(18,19)20/h5-10,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate has a molecular weight of 406.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate is sourced from PubChem (CID 89052074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).