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

C7H10ClN2NaO5S — CID 162656204

IUPACsodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H11ClN2O5S.Na/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;/h5-6H,1-4H2,(H,12,13,14);/q;+1/p-1/t5-,6+;/m0./s1
InChIKeySDBIGTVQLSXETR-RIHPBJNCSA-M
MW292.68 g/mol
LogP-3.11
Rot. Bonds3

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

sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162656204) has the molecular formula C7H10ClN2NaO5S and a molecular weight of 292.68 g/mol. Its IUPAC name is sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162656204
Molecular FormulaC7H10ClN2NaO5S
Molecular Weight292.68 g/mol
Exact Mass291.99
IUPAC Namesodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H11ClN2O5S.Na/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;/h5-6H,1-4H2,(H,12,13,14);/q;+1/p-1/t5-,6+;/m0./s1
InChIKeySDBIGTVQLSXETR-RIHPBJNCSA-M
XLogP-3.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 153516437
sodium [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 153321544
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
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337172
[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146346746
[(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151925965
2-(Dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337169
[2-(Dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337173
(2-Chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 146346747
(2R,5R)-2-chloro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346850
(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 150172585

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162656204) is sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is SDBIGTVQLSXETR-RIHPBJNCSA-M. The full InChI is InChI=1S/C7H11ClN2O5S.Na/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;/h5-6H,1-4H2,(H,12,13,14);/q;+1/p-1/t5-,6+;/m0./s1.
What are the key properties of sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 292.68 g/mol, XLogP of -3.11, 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-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162656204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).