ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate

C17H16F3NO5S — CID 174452908

IUPACethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1
InChIInChI=1S/C17H16F3NO5S/c1-2-25-15(22)10-13-9-14(8-12-6-4-3-5-7-12)16(21-11-13)26-27(23,24)17(18,19)20/h3-7,9,11H,2,8,10H2,1H3
InChIKeyMFXBQCPSVARJEA-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.01
Rot. Bonds7

About ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate

ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate (PubChem CID 174452908) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate
PubChem CID174452908
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Nameethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1
InChIInChI=1S/C17H16F3NO5S/c1-2-25-15(22)10-13-9-14(8-12-6-4-3-5-7-12)16(21-11-13)26-27(23,24)17(18,19)20/h3-7,9,11H,2,8,10H2,1H3
InChIKeyMFXBQCPSVARJEA-UHFFFAOYSA-N
XLogP3.01
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.01
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

ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
azane;ethyl 2-(2-benzyl-3-pyridinyl)acetate
CID 174610812
ethyl 2-[5-amino-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098329
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 2-amino-5-benzyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71608505
ethyl 2-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 11974616
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046
ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate
CID 170051014
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate (CID 174452908) is ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate?
The InChIKey is MFXBQCPSVARJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-2-25-15(22)10-13-9-14(8-12-6-4-3-5-7-12)16(21-11-13)26-27(23,24)17(18,19)20/h3-7,9,11H,2,8,10H2,1H3.
What are the key properties of ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate?
ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate has a molecular weight of 403.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate is sourced from PubChem (CID 174452908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).