3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid

C5H5NO6S — CID 90690628

IUPAC3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=CC1(S(=O)(=O)O)CC(=O)NC1=O
InChIInChI=1S/C5H5NO6S/c7-2-5(13(10,11)12)1-3(8)6-4(5)9/h2H,1H2,(H,6,8,9)(H,10,11,12)
InChIKeyZMPJNALVZGFYJU-UHFFFAOYSA-N
MW207.16 g/mol
LogP-2.14
Rot. Bonds2

About 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid

3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 90690628) has the molecular formula C5H5NO6S and a molecular weight of 207.16 g/mol. Its IUPAC name is 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID90690628
Molecular FormulaC5H5NO6S
Molecular Weight207.16 g/mol
Exact Mass206.98
IUPAC Name3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=CC1(S(=O)(=O)O)CC(=O)NC1=O
InChIInChI=1S/C5H5NO6S/c7-2-5(13(10,11)12)1-3(8)6-4(5)9/h2H,1H2,(H,6,8,9)(H,10,11,12)
InChIKeyZMPJNALVZGFYJU-UHFFFAOYSA-N
XLogP-2.14
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-2.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid 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 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid (CID 90690628) is 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid is O=CC1(S(=O)(=O)O)CC(=O)NC1=O.
What is the InChIKey of 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is ZMPJNALVZGFYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO6S/c7-2-5(13(10,11)12)1-3(8)6-4(5)9/h2H,1H2,(H,6,8,9)(H,10,11,12).
What are the key properties of 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid?
3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 207.16 g/mol, XLogP of -2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 90690628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).