ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate

C17H16F6O6S — CID 89239979

IUPACethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC(F)(F)F)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C17H16F6O6S/c1-2-28-13(24)8-15(9-16(18,19)20)6-5-10-7-11(3-4-12(10)14(15)25)29-30(26,27)17(21,22)23/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyAACWHGXMZCJFDT-UHFFFAOYSA-N
MW462.36 g/mol
LogP3.94
Rot. Bonds6

About ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate

ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate (PubChem CID 89239979) has the molecular formula C17H16F6O6S and a molecular weight of 462.36 g/mol. Its IUPAC name is ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate
PubChem CID89239979
Molecular FormulaC17H16F6O6S
Molecular Weight462.36 g/mol
Exact Mass462.06
IUPAC Nameethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC(F)(F)F)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C17H16F6O6S/c1-2-28-13(24)8-15(9-16(18,19)20)6-5-10-7-11(3-4-12(10)14(15)25)29-30(26,27)17(21,22)23/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyAACWHGXMZCJFDT-UHFFFAOYSA-N
XLogP3.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate (CID 89239979) is ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate is CCOC(=O)CC1(CC(F)(F)F)CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate?
The InChIKey is AACWHGXMZCJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6O6S/c1-2-28-13(24)8-15(9-16(18,19)20)6-5-10-7-11(3-4-12(10)14(15)25)29-30(26,27)17(21,22)23/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate?
ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate has a molecular weight of 462.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 89239979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).