About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (PubChem CID 162248696) has the molecular formula C33H34F2O7S2
and a molecular weight of 644.76 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.
Molecular Properties
| Compound Name | [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium |
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| PubChem CID | 162248696 |
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| Molecular Formula | C33H34F2O7S2 |
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| Molecular Weight | 644.76 g/mol |
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| Exact Mass | 644.17 |
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| IUPAC Name | [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium |
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| SMILES | CC1(OC(=O)COC(=O)C(F)(F)SOO[O-])C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C18H15S.C15H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(10-3-8-2-9(5-10)6-11(14)4-8)22-12(18)7-21-13(19)15(16,17)25-24-23-20/h1-15H;8-11,20H,2-7H2,1H3/q+1;/p-1 |
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| InChIKey | ZXRPOGMWUAHONO-UHFFFAOYSA-M |
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| XLogP | 6.53 |
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| TPSA | 94.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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 | 644.76 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium (CID 162248696) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is CC1(OC(=O)COC(=O)C(F)(F)SOO[O-])C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
The InChIKey is ZXRPOGMWUAHONO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(10-3-8-2-9(5-10)6-11(14)4-8)22-12(18)7-21-13(19)15(16,17)25-24-23-20/h1-15H;8-11,20H,2-7H2,1H3/q+1;/p-1.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium has a molecular weight of 644.76 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium is sourced from PubChem (CID 162248696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).