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

C7H8F3N2NaO7S2 — CID 162649356

IUPACsodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9F3N2O7S2.Na/c8-7(9,10)20(14,15)5-2-1-4-3-11(5)6(13)12(4)19-21(16,17)18;/h4-5H,1-3H2,(H,16,17,18);/q;+1/p-1/t4-,5-;/m1./s1
InChIKeyHENNWPZFRGGNRR-TYSVMGFPSA-M
MW376.27 g/mol
LogP-3.46
Rot. Bonds3

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

sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162649356) has the molecular formula C7H8F3N2NaO7S2 and a molecular weight of 376.27 g/mol. Its IUPAC name is sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162649356
Molecular FormulaC7H8F3N2NaO7S2
Molecular Weight376.27 g/mol
Exact Mass375.96
IUPAC Namesodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9F3N2O7S2.Na/c8-7(9,10)20(14,15)5-2-1-4-3-11(5)6(13)12(4)19-21(16,17)18;/h4-5H,1-3H2,(H,16,17,18);/q;+1/p-1/t4-,5-;/m1./s1
InChIKeyHENNWPZFRGGNRR-TYSVMGFPSA-M
XLogP-3.46
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 5-3.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

sodium;[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162058189
[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151208896
[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162649357
[7-Oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175925390
sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175964826
[(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964827

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162649356) is sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is HENNWPZFRGGNRR-TYSVMGFPSA-M. The full InChI is InChI=1S/C7H9F3N2O7S2.Na/c8-7(9,10)20(14,15)5-2-1-4-3-11(5)6(13)12(4)19-21(16,17)18;/h4-5H,1-3H2,(H,16,17,18);/q;+1/p-1/t4-,5-;/m1./s1.
What are the key properties of sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 376.27 g/mol, XLogP of -3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162649356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).