ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate

C24H21F3O6S — CID 19035106

IUPACethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC2=CC(=O)C3C(=C2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1
InChIInChI=1S/C24H21F3O6S/c1-4-32-22(29)17-9-7-15(8-10-17)5-6-16-13-18-20(33-34(30,31)24(25,26)27)11-12-23(2,3)21(18)19(28)14-16/h7-11,13-14,21H,4,12H2,1-3H3
InChIKeyFIXFEPVLGHXEOP-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.45
Rot. Bonds4

About ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate

ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate (PubChem CID 19035106) has the molecular formula C24H21F3O6S and a molecular weight of 494.49 g/mol. Its IUPAC name is ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate
PubChem CID19035106
Molecular FormulaC24H21F3O6S
Molecular Weight494.49 g/mol
Exact Mass494.10
IUPAC Nameethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC2=CC(=O)C3C(=C2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1
InChIInChI=1S/C24H21F3O6S/c1-4-32-22(29)17-9-7-15(8-10-17)5-6-16-13-18-20(33-34(30,31)24(25,26)27)11-12-23(2,3)21(18)19(28)14-16/h7-11,13-14,21H,4,12H2,1-3H3
InChIKeyFIXFEPVLGHXEOP-UHFFFAOYSA-N
XLogP4.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate (CID 19035106) is ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#CC2=CC(=O)C3C(=C2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate?
The InChIKey is FIXFEPVLGHXEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O6S/c1-4-32-22(29)17-9-7-15(8-10-17)5-6-16-13-18-20(33-34(30,31)24(25,26)27)11-12-23(2,3)21(18)19(28)14-16/h7-11,13-14,21H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate?
ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate has a molecular weight of 494.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5,5-dimethyl-4-oxo-8-(trifluoromethylsulfonyloxy)-4a,6-dihydronaphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 19035106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).