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

C8H10F3N2NaO6S — CID 157290089

IUPACsodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H11F3N2O6S.Na/c9-8(10,11)6(14)5-2-1-4-3-12(5)7(15)13(4)19-20(16,17)18;/h4-6,14H,1-3H2,(H,16,17,18);/q;+1/p-1/t4-,5+,6?;/m1./s1
InChIKeyBARSVOSIANMPED-OPYDDUKUSA-M
MW342.23 g/mol
LogP-3.43
Rot. Bonds3

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

sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 157290089) has the molecular formula C8H10F3N2NaO6S and a molecular weight of 342.23 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID157290089
Molecular FormulaC8H10F3N2NaO6S
Molecular Weight342.23 g/mol
Exact Mass342.01
IUPAC Namesodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H11F3N2O6S.Na/c9-8(10,11)6(14)5-2-1-4-3-12(5)7(15)13(4)19-20(16,17)18;/h4-6,14H,1-3H2,(H,16,17,18);/q;+1/p-1/t4-,5+,6?;/m1./s1
InChIKeyBARSVOSIANMPED-OPYDDUKUSA-M
XLogP-3.43
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 5-3.43
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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Related Compounds

sodium;[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161230398
[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150227555
[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151524627
[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152252454
sodium;[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159913350
(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690536
CID 175934677
CID 175934677
[7-Oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934678

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 157290089) is sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2C(O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is BARSVOSIANMPED-OPYDDUKUSA-M. The full InChI is InChI=1S/C8H11F3N2O6S.Na/c9-8(10,11)6(14)5-2-1-4-3-12(5)7(15)13(4)19-20(16,17)18;/h4-6,14H,1-3H2,(H,16,17,18);/q;+1/p-1/t4-,5+,6?;/m1./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 342.23 g/mol, XLogP of -3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 157290089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).