2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid

C9H13NO9S — CID 174606841

IUPAC2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid
SMILESO=C(O)CCCC(=O)O.O=C1CC(S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C5H8O4.C4H5NO5S/c6-4(7)2-1-3-5(8)9;6-3-1-2(4(7)5-3)11(8,9)10/h1-3H2,(H,6,7)(H,8,9);2H,1H2,(H,5,6,7)(H,8,9,10)
InChIKeyIHLPQNRWQRKTFV-UHFFFAOYSA-N
MW311.27 g/mol
LogP-1.38
Rot. Bonds5

About 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid

2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid (PubChem CID 174606841) has the molecular formula C9H13NO9S and a molecular weight of 311.27 g/mol. Its IUPAC name is 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid.

Molecular Properties

Compound Name2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid
PubChem CID174606841
Molecular FormulaC9H13NO9S
Molecular Weight311.27 g/mol
Exact Mass311.03
IUPAC Name2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid
SMILESO=C(O)CCCC(=O)O.O=C1CC(S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C5H8O4.C4H5NO5S/c6-4(7)2-1-3-5(8)9;6-3-1-2(4(7)5-3)11(8,9)10/h1-3H2,(H,6,7)(H,8,9);2H,1H2,(H,5,6,7)(H,8,9,10)
InChIKeyIHLPQNRWQRKTFV-UHFFFAOYSA-N
XLogP-1.38
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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;pentanedioic acid?
The IUPAC name of 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid (CID 174606841) is 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid.
What is the SMILES notation for 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid?
The canonical SMILES for 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid is O=C(O)CCCC(=O)O.O=C1CC(S(=O)(=O)O)C(=O)N1.
What is the InChIKey of 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid?
The InChIKey is IHLPQNRWQRKTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C4H5NO5S/c6-4(7)2-1-3-5(8)9;6-3-1-2(4(7)5-3)11(8,9)10/h1-3H2,(H,6,7)(H,8,9);2H,1H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid?
2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid has a molecular weight of 311.27 g/mol, XLogP of -1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxopyrrolidine-3-sulfonic acid;pentanedioic acid is sourced from PubChem (CID 174606841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).