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

C7H8F3N2NaO5S2 — CID 175964826

IUPACsodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@H](CC[C@H]2SC(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9F3N2O5S2.Na/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);/q;+1/p-1/t4-,5+;/m0./s1
InChIKeyYZLRQVZRYHFXJX-UYXJWNHNSA-M
MW344.27 g/mol
LogP-2.14
Rot. Bonds3

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

sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175964826) has the molecular formula C7H8F3N2NaO5S2 and a molecular weight of 344.27 g/mol. Its IUPAC name is sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175964826
Molecular FormulaC7H8F3N2NaO5S2
Molecular Weight344.27 g/mol
Exact Mass343.97
IUPAC Namesodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@H](CC[C@H]2SC(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9F3N2O5S2.Na/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);/q;+1/p-1/t4-,5+;/m0./s1
InChIKeyYZLRQVZRYHFXJX-UYXJWNHNSA-M
XLogP-2.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

sodium [(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162649356
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
[(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 [7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 165149743
[7-Oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175925390
[(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964827
Sodium [2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 165149742

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175964826) is sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@H](CC[C@H]2SC(F)(F)F)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is YZLRQVZRYHFXJX-UYXJWNHNSA-M. The full InChI is InChI=1S/C7H9F3N2O5S2.Na/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);/q;+1/p-1/t4-,5+;/m0./s1.
What are the key properties of sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 344.27 g/mol, XLogP of -2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,5S)-7-oxo-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175964826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).