About [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate
[2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate (PubChem CID 22324798) has the molecular formula C23H25F3O5S
and a molecular weight of 470.51 g/mol. Its IUPAC name is [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate |
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| PubChem CID | 22324798 |
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| Molecular Formula | C23H25F3O5S |
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| Molecular Weight | 470.51 g/mol |
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| Exact Mass | 470.14 |
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| IUPAC Name | [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate |
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| SMILES | CC(C)(COS(=O)(=O)C(F)(F)F)Oc1ccc2c(c1CCc1ccccc1)CCCC2=O |
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| InChI | InChI=1S/C23H25F3O5S/c1-22(2,15-30-32(28,29)23(24,25)26)31-21-14-13-18-17(9-6-10-20(18)27)19(21)12-11-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3 |
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| InChIKey | HQYZXHSFBNYTNO-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.51 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate (CID 22324798) is [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate is CC(C)(COS(=O)(=O)C(F)(F)F)Oc1ccc2c(c1CCc1ccccc1)CCCC2=O.
What is the InChIKey of [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate?
The InChIKey is HQYZXHSFBNYTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-22(2,15-30-32(28,29)23(24,25)26)31-21-14-13-18-17(9-6-10-20(18)27)19(21)12-11-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3.
What are the key properties of [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate?
[2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate has a molecular weight of 470.51 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[[5-oxo-1-(2-phenylethyl)-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl] trifluoromethanesulfonate is sourced from PubChem (CID 22324798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).