sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C6H9N2NaO5S — CID 162666673

IUPACsodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2CCC[C@H](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/t5-;/m1./s1
InChIKeyIZCLFUVHHYBRMO-NUBCRITNSA-M
MW244.20 g/mol
LogP-3.72
Rot. Bonds2

About sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162666673) has the molecular formula C6H9N2NaO5S and a molecular weight of 244.20 g/mol. Its IUPAC name is sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162666673
Molecular FormulaC6H9N2NaO5S
Molecular Weight244.20 g/mol
Exact Mass244.01
IUPAC Namesodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2CCC[C@H](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/t5-;/m1./s1
InChIKeyIZCLFUVHHYBRMO-NUBCRITNSA-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 [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162666673) is sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2CCC[C@H](C2)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is IZCLFUVHHYBRMO-NUBCRITNSA-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/t5-;/m1./s1.
What are the key properties of sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(5R)-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 [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162666673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).