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

C7H9F3N2O5S2 — CID 175925390

IUPAC[7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2CC(CCC2SC(F)(F)F)N1OS(=O)(=O)O
InChIInChI=1S/C7H9F3N2O5S2/c8-7(9,10)18-5-2-1-4-3-11(5)6(13)12(4)17-19(14,15)16/h4-5H,1-3H2,(H,14,15,16)
InChIKeyNJWAICWKJGYKIZ-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.20
Rot. Bonds3

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

[7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175925390) has the molecular formula C7H9F3N2O5S2 and a molecular weight of 322.29 g/mol. Its IUPAC name is [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175925390
Molecular FormulaC7H9F3N2O5S2
Molecular Weight322.29 g/mol
Exact Mass321.99
IUPAC Name[7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2CC(CCC2SC(F)(F)F)N1OS(=O)(=O)O
InChIInChI=1S/C7H9F3N2O5S2/c8-7(9,10)18-5-2-1-4-3-11(5)6(13)12(4)17-19(14,15)16/h4-5H,1-3H2,(H,14,15,16)
InChIKeyNJWAICWKJGYKIZ-UHFFFAOYSA-N
XLogP1.20
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337176
[2-(Difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337177
[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150392539
[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151208896
[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162649357
(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690545
sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175964826
[7-Oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 165149744
[(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964827
[(2R,5S)-7-oxo-2-sulfanyl-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173786305

Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175925390) is [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2CC(CCC2SC(F)(F)F)N1OS(=O)(=O)O.
What is the InChIKey of [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NJWAICWKJGYKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O5S2/c8-7(9,10)18-5-2-1-4-3-11(5)6(13)12(4)17-19(14,15)16/h4-5H,1-3H2,(H,14,15,16).
What are the key properties of [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 322.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175925390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).