About [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
[(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 146346763) has the molecular formula C6H9FN2O5S
and a molecular weight of 240.21 g/mol. Its IUPAC name is [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
Molecular Properties
| Compound Name | [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| PubChem CID | 146346763 |
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| Molecular Formula | C6H9FN2O5S |
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| Molecular Weight | 240.21 g/mol |
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| Exact Mass | 240.02 |
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| IUPAC Name | [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate |
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| SMILES | O=C1N2C[C@@H](CC[C@@H]2F)N1OS(=O)(=O)O |
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| InChI | InChI=1S/C6H9FN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/t4-,5-/m1/s1 |
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| InChIKey | GCKKZLXJSUOGES-RFZPGFLSSA-N |
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| XLogP | -0.08 |
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| TPSA | 87.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 15 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 240.21 |
| LogP ≤ 5 | -0.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 146346763) is [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@@H]2F)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GCKKZLXJSUOGES-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H9FN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/t4-,5-/m1/s1.
What are the key properties of [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 240.21 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 146346763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).