Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate

C₆H₉N₂NaO₅S — CID 155552806

About Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate

Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate (PubChem CID 155552806) has the molecular formula C₆H₉N₂NaO₅S and a molecular weight of 244.20 g/mol. Its IUPAC name is sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate.

Molecular Properties

• Compound Name: Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
• PubChem CID: 155552806
• Molecular Formula: C₆H₉N₂NaO₅S
• Molecular Weight: 244.20 g/mol
• Exact Mass: 244.01
• IUPAC Name: sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
• SMILES: O=C1N2CCCC(C2)N1OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H10N2O5S.Na/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;/h5H,1-4H2,(H,10,11,12);/q;+1/p-1
• InChIKey: IZCLFUVHHYBRMO-UHFFFAOYSA-M
• XLogP: -3.72
• TPSA: 89.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.20
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate?

The IUPAC name of Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate (CID 155552806) is sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate.

What is the SMILES notation for Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate?

The canonical SMILES for Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate is O=C1N2CCCC(C2)N1OS(=O)(=O)[O-].[Na+].

What is the InChIKey of Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate?

The InChIKey is IZCLFUVHHYBRMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O5S.Na/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;/h5H,1-4H2,(H,10,11,12);/q;+1/p-1.

What are the key properties of Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate?

Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate has a molecular weight of 244.20 g/mol, XLogP of -3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate is sourced from PubChem (CID 155552806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155552806 — identifiers, structure, computed properties (public domain)

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