About (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
(4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 157155151) has the molecular formula C27H36F2O6S2
and a molecular weight of 558.71 g/mol. Its IUPAC name is (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
Molecular Properties
| Compound Name | (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone |
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| PubChem CID | 157155151 |
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| Molecular Formula | C27H36F2O6S2 |
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| Molecular Weight | 558.71 g/mol |
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| Exact Mass | 558.19 |
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| IUPAC Name | (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone |
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| SMILES | O=C(C[S+]1CCCC1)c1ccccc1.O=C(OCCCC(F)(F)SOO[O-])C12CC3CC(CC(C3)C1)C2 |
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| InChI | InChI=1S/C15H22F2O5S.C12H15OS/c16-15(17,23-22-21-19)2-1-3-20-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h10-12,19H,1-9H2;1-3,6-7H,4-5,8-10H2/q;+1/p-1 |
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| InChIKey | ALSHPTUUQDEOGN-UHFFFAOYSA-M |
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| XLogP | 5.27 |
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| TPSA | 84.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.71 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 157155151) is (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OCCCC(F)(F)SOO[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is ALSHPTUUQDEOGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F2O5S.C12H15OS/c16-15(17,23-22-21-19)2-1-3-20-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h10-12,19H,1-9H2;1-3,6-7H,4-5,8-10H2/q;+1/p-1.
What are the key properties of (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
(4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 558.71 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-4-oxidoperoxysulfanylbutyl) adamantane-1-carboxylate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 157155151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).