sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate

C6H4NNaO9S — CID 87344827

IUPACsodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate
SMILESO=C([O-])C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na+]
InChIInChI=1S/C6H5NO9S.Na/c8-3-1-2(17(13,14)15)4(9)7(3)16-6(12)5(10)11;/h2H,1H2,(H,10,11)(H,13,14,15);/q;+1/p-1
InChIKeyZEIRINOODCKUJD-UHFFFAOYSA-M
MW289.15 g/mol
LogP-6.79
Rot. Bonds2

About sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate

sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate (PubChem CID 87344827) has the molecular formula C6H4NNaO9S and a molecular weight of 289.15 g/mol. Its IUPAC name is sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate
PubChem CID87344827
Molecular FormulaC6H4NNaO9S
Molecular Weight289.15 g/mol
Exact Mass288.95
IUPAC Namesodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate
SMILESO=C([O-])C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na+]
InChIInChI=1S/C6H5NO9S.Na/c8-3-1-2(17(13,14)15)4(9)7(3)16-6(12)5(10)11;/h2H,1H2,(H,10,11)(H,13,14,15);/q;+1/p-1
InChIKeyZEIRINOODCKUJD-UHFFFAOYSA-M
XLogP-6.79
TPSA158.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 5-6.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate?
The IUPAC name of sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate (CID 87344827) is sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate.
What is the SMILES notation for sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate?
The canonical SMILES for sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate is O=C([O-])C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na+].
What is the InChIKey of sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate?
The InChIKey is ZEIRINOODCKUJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO9S.Na/c8-3-1-2(17(13,14)15)4(9)7(3)16-6(12)5(10)11;/h2H,1H2,(H,10,11)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate?
sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate has a molecular weight of 289.15 g/mol, XLogP of -6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoacetate is sourced from PubChem (CID 87344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).