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

C7H8F3N2NaO5S — CID 165149743

IUPACsodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2CC(CCC2C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9F3N2O5S.Na/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);/q;+1/p-1
InChIKeyPGUPHMCIWOLKMG-UHFFFAOYSA-M
MW312.20 g/mol
LogP-2.79
Rot. Bonds2

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

sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 165149743) has the molecular formula C7H8F3N2NaO5S and a molecular weight of 312.20 g/mol. Its IUPAC name is sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID165149743
Molecular FormulaC7H8F3N2NaO5S
Molecular Weight312.20 g/mol
Exact Mass312.00
IUPAC Namesodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2CC(CCC2C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9F3N2O5S.Na/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);/q;+1/p-1
InChIKeyPGUPHMCIWOLKMG-UHFFFAOYSA-M
XLogP-2.79
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ANT3310 sodium
CID 153516440
WCK-4234 sodium
CID 71535518
sodium [(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 158278533
sodium;[(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
sodium;[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160201452
sodium;[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161357724
sodium;[(2R,5R)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162058189
sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162666673
Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
CID 155552806
Pilabactam
CID 146346770
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939

Frequently Asked Questions

What is the IUPAC name of sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 165149743) is sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2CC(CCC2C(F)(F)F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is PGUPHMCIWOLKMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9F3N2O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 312.20 g/mol, XLogP of -2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 165149743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).