ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

C24H23F3O5S — CID 19695065

IUPACethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1
InChIInChI=1S/C24H23F3O5S/c1-4-31-22(28)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)21(13-14-23(20,2)3)32-33(29,30)24(25,26)27/h5-13,15H,4,14H2,1-3H3/b6-5+
InChIKeyDFSJKZBCINRDJH-AATRIKPKSA-N
MW480.50 g/mol
LogP5.92
Rot. Bonds6

About ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate

ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 19695065) has the molecular formula C24H23F3O5S and a molecular weight of 480.50 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
PubChem CID19695065
Molecular FormulaC24H23F3O5S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Nameethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1
InChIInChI=1S/C24H23F3O5S/c1-4-31-22(28)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)21(13-14-23(20,2)3)32-33(29,30)24(25,26)27/h5-13,15H,4,14H2,1-3H3/b6-5+
InChIKeyDFSJKZBCINRDJH-AATRIKPKSA-N
XLogP5.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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butyl 4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
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3-(1-Oxoisochromen-3-yl)propyl 2-(trifluoromethyl)benzoate
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1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, 1,1',2,2'-tetraethyl ester
CID 105801
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate (CID 19695065) is ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
The InChIKey is DFSJKZBCINRDJH-AATRIKPKSA-N. The full InChI is InChI=1S/C24H23F3O5S/c1-4-31-22(28)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)21(13-14-23(20,2)3)32-33(29,30)24(25,26)27/h5-13,15H,4,14H2,1-3H3/b6-5+.
What are the key properties of ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate?
ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 480.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 19695065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).