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

C8H12F2N2O6S — CID 150227555

IUPAC[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)CO)N1OS(=O)(=O)O
InChIInChI=1S/C8H12F2N2O6S/c9-8(10,4-13)6-2-1-5-3-11(6)7(14)12(5)18-19(15,16)17/h5-6,13H,1-4H2,(H,15,16,17)/t5-,6+/m1/s1
InChIKeyFUTYZVGWOYIYMV-RITPCOANSA-N
MW302.26 g/mol
LogP-0.38
Rot. Bonds4

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

[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 150227555) has the molecular formula C8H12F2N2O6S and a molecular weight of 302.26 g/mol. Its IUPAC name is [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID150227555
Molecular FormulaC8H12F2N2O6S
Molecular Weight302.26 g/mol
Exact Mass302.04
IUPAC Name[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)CO)N1OS(=O)(=O)O
InChIInChI=1S/C8H12F2N2O6S/c9-8(10,4-13)6-2-1-5-3-11(6)7(14)12(5)18-19(15,16)17/h5-6,13H,1-4H2,(H,15,16,17)/t5-,6+/m1/s1
InChIKeyFUTYZVGWOYIYMV-RITPCOANSA-N
XLogP-0.38
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150761317
[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151524627
sodium;[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157290089
sodium;[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157737160
sodium;[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159913350
(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690533
CID 175934677
CID 175934677
(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934678

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 150227555) is [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2C(F)(F)CO)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is FUTYZVGWOYIYMV-RITPCOANSA-N. The full InChI is InChI=1S/C8H12F2N2O6S/c9-8(10,4-13)6-2-1-5-3-11(6)7(14)12(5)18-19(15,16)17/h5-6,13H,1-4H2,(H,15,16,17)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 302.26 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 150227555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).