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

C7H9F2N2NaO5S — CID 161357724

IUPACsodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H10F2N2O5S.Na/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15;/h4-6H,1-3H2,(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1
InChIKeyVOTNIDRBFHCQTK-JBUOLDKXSA-M
MW294.21 g/mol
LogP-3.08
Rot. Bonds3

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

sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 161357724) has the molecular formula C7H9F2N2NaO5S and a molecular weight of 294.21 g/mol. Its IUPAC name is sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID161357724
Molecular FormulaC7H9F2N2NaO5S
Molecular Weight294.21 g/mol
Exact Mass294.01
IUPAC Namesodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H10F2N2O5S.Na/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15;/h4-6H,1-3H2,(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1
InChIKeyVOTNIDRBFHCQTK-JBUOLDKXSA-M
XLogP-3.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 5-3.08
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'}

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

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Related Compounds

ANT3310 sodium
CID 153516440
WCK-4234 sodium
CID 71535518
sodium [(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 158278533
sodium;[(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
sodium;[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160201452
sodium;[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162058189
sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162666673
Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
CID 155552806
Pilabactam
CID 146346770
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337176

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 161357724) is sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is VOTNIDRBFHCQTK-JBUOLDKXSA-M. The full InChI is InChI=1S/C7H10F2N2O5S.Na/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15;/h4-6H,1-3H2,(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 294.21 g/mol, XLogP of -3.08, 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-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 161357724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).