About (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate (PubChem CID 90751539) has the molecular formula C19H26F2O12S2-2
and a molecular weight of 548.54 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate.
Molecular Properties
| Compound Name | (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate |
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| PubChem CID | 90751539 |
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| Molecular Formula | C19H26F2O12S2-2 |
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| Molecular Weight | 548.54 g/mol |
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| Exact Mass | 548.08 |
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| IUPAC Name | (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate |
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| SMILES | CC(F)(SOO[O-])C(=O)OC1CCCCC1=O.CCC(F)(SOO[O-])C(=O)OC1CCCCC1=O |
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| InChI | InChI=1S/C10H15FO6S.C9H13FO6S/c1-2-10(11,18-17-16-14)9(13)15-8-6-4-3-5-7(8)12;1-9(10,17-16-15-13)8(12)14-7-5-3-2-4-6(7)11/h8,14H,2-6H2,1H3;7,13H,2-5H2,1H3/p-2 |
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| InChIKey | QAHGTOMDSDXVCV-UHFFFAOYSA-L |
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| XLogP | 1.59 |
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| TPSA | 169.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.54 |
| LogP ≤ 5 | 1.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'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-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate (CID 90751539) is (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate is CC(F)(SOO[O-])C(=O)OC1CCCCC1=O.CCC(F)(SOO[O-])C(=O)OC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The InChIKey is QAHGTOMDSDXVCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H15FO6S.C9H13FO6S/c1-2-10(11,18-17-16-14)9(13)15-8-6-4-3-5-7(8)12;1-9(10,17-16-15-13)8(12)14-7-5-3-2-4-6(7)11/h8,14H,2-6H2,1H3;7,13H,2-5H2,1H3/p-2.
What are the key properties of (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate?
(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate has a molecular weight of 548.54 g/mol, XLogP of 1.59, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 90751539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).