About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 87614171) has the molecular formula C29H34F2O6S2
and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone |
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| PubChem CID | 87614171 |
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| Molecular Formula | C29H34F2O6S2 |
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| Molecular Weight | 580.72 g/mol |
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| Exact Mass | 580.18 |
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| IUPAC Name | 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone |
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| SMILES | O=C(C[S+]1CCCC1)c1cccc2ccccc12.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-] |
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| InChI | InChI=1S/C16H17OS.C13H18F2O5S/c17-16(12-18-10-3-4-11-18)15-9-5-7-13-6-1-2-8-14(13)15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-2,5-9H,3-4,10-12H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1 |
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| InChIKey | YAKMRITXYQLNTN-UHFFFAOYSA-M |
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| XLogP | 5.32 |
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| TPSA | 100.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.72 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone (CID 87614171) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1cccc2ccccc12.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is YAKMRITXYQLNTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17OS.C13H18F2O5S/c17-16(12-18-10-3-4-11-18)15-9-5-7-13-6-1-2-8-14(13)15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-2,5-9H,3-4,10-12H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 580.72 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-naphthalen-1-yl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 87614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).