About [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium
[2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 159903007) has the molecular formula C38H41F2O6S+
and a molecular weight of 663.80 g/mol. Its IUPAC name is [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium.
Molecular Properties
| Compound Name | [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium |
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| PubChem CID | 159903007 |
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| Molecular Formula | C38H41F2O6S+ |
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| Molecular Weight | 663.80 g/mol |
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| Exact Mass | 663.26 |
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| IUPAC Name | [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium |
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| SMILES | C=C(C)C(=O)OCC(=O)OC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C20H26F2O6.C18H15S/c1-12(2)16(24)26-9-15(23)28-20-7-13-4-14(8-20)6-19(5-13,10-20)11-27-17(25)18(3,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14H,1,4-11H2,2-3H3;1-15H/q;+1 |
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| InChIKey | NWEXJOLNSGFTGC-UHFFFAOYSA-N |
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| XLogP | 7.97 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.80 |
| LogP ≤ 5 | 7.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium?
The IUPAC name of [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium (CID 159903007) is [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium is C=C(C)C(=O)OCC(=O)OC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium?
The InChIKey is NWEXJOLNSGFTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O6.C18H15S/c1-12(2)16(24)26-9-15(23)28-20-7-13-4-14(8-20)6-19(5-13,10-20)11-27-17(25)18(3,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14H,1,4-11H2,2-3H3;1-15H/q;+1.
What are the key properties of [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium?
[2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium has a molecular weight of 663.80 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 159903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).