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

C7H9Cl3N2O5S — CID 150199014

IUPAC[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(Cl)(Cl)Cl)N1OS(=O)(=O)O
InChIInChI=1S/C7H9Cl3N2O5S/c8-7(9,10)5-2-1-4-3-11(5)6(13)12(4)17-18(14,15)16/h4-5H,1-3H2,(H,14,15,16)/t4-,5+/m1/s1
InChIKeyFPBKFTXWGBJYNT-UHNVWZDZSA-N
MW339.58 g/mol
LogP1.36
Rot. Bonds2

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

[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 150199014) has the molecular formula C7H9Cl3N2O5S and a molecular weight of 339.58 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID150199014
Molecular FormulaC7H9Cl3N2O5S
Molecular Weight339.58 g/mol
Exact Mass337.93
IUPAC Name[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(Cl)(Cl)Cl)N1OS(=O)(=O)O
InChIInChI=1S/C7H9Cl3N2O5S/c8-7(9,10)5-2-1-4-3-11(5)6(13)12(4)17-18(14,15)16/h4-5H,1-3H2,(H,14,15,16)/t4-,5+/m1/s1
InChIKeyFPBKFTXWGBJYNT-UHNVWZDZSA-N
XLogP1.36
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 150199014) is [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2C(Cl)(Cl)Cl)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is FPBKFTXWGBJYNT-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H9Cl3N2O5S/c8-7(9,10)5-2-1-4-3-11(5)6(13)12(4)17-18(14,15)16/h4-5H,1-3H2,(H,14,15,16)/t4-,5+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 339.58 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(trichloromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 150199014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).