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

C7H10Cl2N2O5S — CID 146337172

IUPAC[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)O
InChIInChI=1S/C7H10Cl2N2O5S/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)/t4-,5+/m1/s1
InChIKeyXQTGJAKIJGMRNY-UHNVWZDZSA-N
MW305.14 g/mol
LogP0.79
Rot. Bonds3

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

[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 146337172) has the molecular formula C7H10Cl2N2O5S and a molecular weight of 305.14 g/mol. Its IUPAC name is [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID146337172
Molecular FormulaC7H10Cl2N2O5S
Molecular Weight305.14 g/mol
Exact Mass303.97
IUPAC Name[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)O
InChIInChI=1S/C7H10Cl2N2O5S/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)/t4-,5+/m1/s1
InChIKeyXQTGJAKIJGMRNY-UHNVWZDZSA-N
XLogP0.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
[(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
[(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 [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 146337172) is [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XQTGJAKIJGMRNY-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10Cl2N2O5S/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)/t4-,5+/m1/s1.
What are the key properties of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 305.14 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 146337172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).