2,5-dioxopyrrolidine-3-sulfonic acid

C4H5NO5S — CID 14671087

IUPAC2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1CC(S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C4H5NO5S/c6-3-1-2(4(7)5-3)11(8,9)10/h2H,1H2,(H,5,6,7)(H,8,9,10)
InChIKeyBLSAPDZWVFWUTL-UHFFFAOYSA-N
MW179.15 g/mol
LogP-1.71
Rot. Bonds1

About 2,5-dioxopyrrolidine-3-sulfonic acid

2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 14671087) has the molecular formula C4H5NO5S and a molecular weight of 179.15 g/mol. Its IUPAC name is 2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID14671087
Molecular FormulaC4H5NO5S
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1CC(S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C4H5NO5S/c6-3-1-2(4(7)5-3)11(8,9)10/h2H,1H2,(H,5,6,7)(H,8,9,10)
InChIKeyBLSAPDZWVFWUTL-UHFFFAOYSA-N
XLogP-1.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 2,5-dioxopyrrolidine-3-sulfonic acid (CID 14671087) is 2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 2,5-dioxopyrrolidine-3-sulfonic acid is O=C1CC(S(=O)(=O)O)C(=O)N1.
What is the InChIKey of 2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is BLSAPDZWVFWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5S/c6-3-1-2(4(7)5-3)11(8,9)10/h2H,1H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 2,5-dioxopyrrolidine-3-sulfonic acid?
2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 179.15 g/mol, XLogP of -1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 14671087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).