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

C7H9F3N2O7S2 — CID 162649357

IUPAC[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)O
InChIInChI=1S/C7H9F3N2O7S2/c8-7(9,10)20(14,15)5-2-1-4-3-11(5)6(13)12(4)19-21(16,17)18/h4-5H,1-3H2,(H,16,17,18)/t4-,5-/m1/s1
InChIKeyRWCNRBUSGCOQJD-RFZPGFLSSA-N
MW354.28 g/mol
LogP-0.12
Rot. Bonds3

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

[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 162649357) has the molecular formula C7H9F3N2O7S2 and a molecular weight of 354.28 g/mol. Its IUPAC name is [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID162649357
Molecular FormulaC7H9F3N2O7S2
Molecular Weight354.28 g/mol
Exact Mass353.98
IUPAC Name[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)O
InChIInChI=1S/C7H9F3N2O7S2/c8-7(9,10)20(14,15)5-2-1-4-3-11(5)6(13)12(4)19-21(16,17)18/h4-5H,1-3H2,(H,16,17,18)/t4-,5-/m1/s1
InChIKeyRWCNRBUSGCOQJD-RFZPGFLSSA-N
XLogP-0.12
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162649356
sodium;[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162058189
[(5R)-7-oxo-2-sulfamoyl-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172433364
[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151208896
[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844311
[7-Oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175925390
sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175964826
(5R)-6-hydroxy-2-[(R)-methylsulfinyl]-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162418229
[(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964827

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 162649357) is [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)O.
What is the InChIKey of [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is RWCNRBUSGCOQJD-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9F3N2O7S2/c8-7(9,10)20(14,15)5-2-1-4-3-11(5)6(13)12(4)19-21(16,17)18/h4-5H,1-3H2,(H,16,17,18)/t4-,5-/m1/s1.
What are the key properties of [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 354.28 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 162649357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).