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

C8H10F3N2NaO6S — CID 161230398

IUPACsodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H11F3N2O6S.Na/c9-8(10,11)18-4-6-2-1-5-3-12(6)7(14)13(5)19-20(15,16)17;/h5-6H,1-4H2,(H,15,16,17);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyUYRFYHSKWZIBKU-IBTYICNHSA-M
MW342.23 g/mol
LogP-2.81
Rot. Bonds4

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

sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 161230398) has the molecular formula C8H10F3N2NaO6S and a molecular weight of 342.23 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID161230398
Molecular FormulaC8H10F3N2NaO6S
Molecular Weight342.23 g/mol
Exact Mass342.01
IUPAC Namesodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H11F3N2O6S.Na/c9-8(10,11)18-4-6-2-1-5-3-12(6)7(14)13(5)19-20(15,16)17;/h5-6H,1-4H2,(H,15,16,17);/q;+1/p-1/t5-,6+;/m1./s1
InChIKeyUYRFYHSKWZIBKU-IBTYICNHSA-M
XLogP-2.81
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
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

2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
CID 142408886
[(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;2,2-difluoro-2-[[(2S,5R)-2-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy]acetate
CID 153312533
CID 153400922
CID 153400922
sodium;[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157290089
sodium;[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157737160
(2S,5R)-6-sulfanyl-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690551
3,3,3-trifluoropropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876448
CID 175934656
CID 175934656
[7-Oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934657

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 161230398) is sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is UYRFYHSKWZIBKU-IBTYICNHSA-M. The full InChI is InChI=1S/C8H11F3N2O6S.Na/c9-8(10,11)18-4-6-2-1-5-3-12(6)7(14)13(5)19-20(15,16)17;/h5-6H,1-4H2,(H,15,16,17);/q;+1/p-1/t5-,6+;/m1./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 342.23 g/mol, XLogP of -2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 161230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).