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

C6H9N2NaO5S — CID 155552806

IUPACsodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=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
InChIKeyIZCLFUVHHYBRMO-UHFFFAOYSA-M
MW244.20 g/mol
LogP-3.72
Rot. Bonds2

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 Namesodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
PubChem CID155552806
Molecular FormulaC6H9N2NaO5S
Molecular Weight244.20 g/mol
Exact Mass244.01
IUPAC Namesodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=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
InChIKeyIZCLFUVHHYBRMO-UHFFFAOYSA-M
XLogP-3.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-3.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).