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

C7H9Cl2N2NaO5S — CID 175925385

IUPACsodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H10Cl2N2O5S.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-;/m0./s1
InChIKeyOUBDZOBEQBPPRN-FHAQVOQBSA-M
MW327.12 g/mol
LogP-2.55
Rot. Bonds3

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

sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175925385) has the molecular formula C7H9Cl2N2NaO5S and a molecular weight of 327.12 g/mol. Its IUPAC name is sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175925385
Molecular FormulaC7H9Cl2N2NaO5S
Molecular Weight327.12 g/mol
Exact Mass325.95
IUPAC Namesodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H10Cl2N2O5S.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-;/m0./s1
InChIKeyOUBDZOBEQBPPRN-FHAQVOQBSA-M
XLogP-2.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 5-2.55
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 [(2S,5R)-2-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162656204
[(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
(2S,5R)-2-(dichloromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 150172585
[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150199014
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 152437468

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175925385) is sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is OUBDZOBEQBPPRN-FHAQVOQBSA-M. The full InChI is InChI=1S/C7H10Cl2N2O5S.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-;/m0./s1.
What are the key properties of sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 327.12 g/mol, XLogP of -2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175925385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).