sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C8H11F2N2NaO6S — CID 159913350

IUPACsodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)CO)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H12F2N2O6S.Na/c9-8(10,4-13)6-2-1-5-3-11(6)7(14)12(5)18-19(15,16)17;/h5-6,13H,1-4H2,(H,15,16,17);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyNXLQSCVNZDBEAT-IBTYICNHSA-M
MW324.24 g/mol
LogP-3.72
Rot. Bonds4

About sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 159913350) has the molecular formula C8H11F2N2NaO6S and a molecular weight of 324.24 g/mol. Its IUPAC name is sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID159913350
Molecular FormulaC8H11F2N2NaO6S
Molecular Weight324.24 g/mol
Exact Mass324.02
IUPAC Namesodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)CO)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H12F2N2O6S.Na/c9-8(10,4-13)6-2-1-5-3-11(6)7(14)12(5)18-19(15,16)17;/h5-6,13H,1-4H2,(H,15,16,17);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyNXLQSCVNZDBEAT-IBTYICNHSA-M
XLogP-3.72
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 159913350) is sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2C(F)(F)CO)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is NXLQSCVNZDBEAT-IBTYICNHSA-M. The full InChI is InChI=1S/C8H12F2N2O6S.Na/c9-8(10,4-13)6-2-1-5-3-11(6)7(14)12(5)18-19(15,16)17;/h5-6,13H,1-4H2,(H,15,16,17);/q;+1/p-1/t5-,6+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 324.24 g/mol, XLogP of -3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 159913350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).