About [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (PubChem CID 158819248) has the molecular formula C32H30F2O8S2
and a molecular weight of 644.71 g/mol. Its IUPAC name is [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.
Molecular Properties
| Compound Name | [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium |
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| PubChem CID | 158819248 |
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| Molecular Formula | C32H30F2O8S2 |
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| Molecular Weight | 644.71 g/mol |
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| Exact Mass | 644.14 |
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| IUPAC Name | [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium |
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| SMILES | O=C(COC(=O)C(F)(F)SOO[O-])OC12CC3CC(C1)C(=O)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C18H15S.C14H16F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,25-24-23-20)12(19)21-6-10(17)22-13-3-7-1-8(4-13)11(18)9(2-7)5-13/h1-15H;7-9,20H,1-6H2/q+1;/p-1 |
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| InChIKey | IVQSQTWPQJJCPU-UHFFFAOYSA-M |
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| XLogP | 5.47 |
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| TPSA | 111.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.71 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The IUPAC name of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (CID 158819248) is [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.
What is the SMILES notation for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The canonical SMILES for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is O=C(COC(=O)C(F)(F)SOO[O-])OC12CC3CC(C1)C(=O)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The InChIKey is IVQSQTWPQJJCPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H16F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,25-24-23-20)12(19)21-6-10(17)22-13-3-7-1-8(4-13)11(18)9(2-7)5-13/h1-15H;7-9,20H,1-6H2/q+1;/p-1.
What are the key properties of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium has a molecular weight of 644.71 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is sourced from PubChem (CID 158819248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).