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

C8H11F2N2NaO5S — CID 159050913

IUPACsodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H12F2N2O5S.Na/c1-8(9,10)6-3-2-5-4-11(6)7(13)12(5)17-18(14,15)16;/h5-6H,2-4H2,1H3,(H,14,15,16);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyJXGFXTJEOCVQFQ-IBTYICNHSA-M
MW308.24 g/mol
LogP-2.69
Rot. Bonds3

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

sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 159050913) has the molecular formula C8H11F2N2NaO5S and a molecular weight of 308.24 g/mol. Its IUPAC name is sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID159050913
Molecular FormulaC8H11F2N2NaO5S
Molecular Weight308.24 g/mol
Exact Mass308.03
IUPAC Namesodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H12F2N2O5S.Na/c1-8(9,10)6-3-2-5-4-11(6)7(13)12(5)17-18(14,15)16;/h5-6H,2-4H2,1H3,(H,14,15,16);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyJXGFXTJEOCVQFQ-IBTYICNHSA-M
XLogP-2.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 5-2.69
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 [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 159050913) is sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is JXGFXTJEOCVQFQ-IBTYICNHSA-M. The full InChI is InChI=1S/C8H12F2N2O5S.Na/c1-8(9,10)6-3-2-5-4-11(6)7(13)12(5)17-18(14,15)16;/h5-6H,2-4H2,1H3,(H,14,15,16);/q;+1/p-1/t5-,6+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 308.24 g/mol, XLogP of -2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 159050913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).