sulfo 2,5-dioxopyrrolidine-1-carboxylate

C5H5NO7S — CID 140642437

IUPACsulfo 2,5-dioxopyrrolidine-1-carboxylate
SMILESO=C1CCC(=O)N1C(=O)OS(=O)(=O)O
InChIInChI=1S/C5H5NO7S/c7-3-1-2-4(8)6(3)5(9)13-14(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyKXKPCIYPNSZZIW-UHFFFAOYSA-N
MW223.16 g/mol
LogP-0.93
Rot. Bonds1

About sulfo 2,5-dioxopyrrolidine-1-carboxylate

sulfo 2,5-dioxopyrrolidine-1-carboxylate (PubChem CID 140642437) has the molecular formula C5H5NO7S and a molecular weight of 223.16 g/mol. Its IUPAC name is sulfo 2,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namesulfo 2,5-dioxopyrrolidine-1-carboxylate
PubChem CID140642437
Molecular FormulaC5H5NO7S
Molecular Weight223.16 g/mol
Exact Mass222.98
IUPAC Namesulfo 2,5-dioxopyrrolidine-1-carboxylate
SMILESO=C1CCC(=O)N1C(=O)OS(=O)(=O)O
InChIInChI=1S/C5H5NO7S/c7-3-1-2-4(8)6(3)5(9)13-14(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyKXKPCIYPNSZZIW-UHFFFAOYSA-N
XLogP-0.93
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
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 sulfo 2,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of sulfo 2,5-dioxopyrrolidine-1-carboxylate (CID 140642437) is sulfo 2,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for sulfo 2,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for sulfo 2,5-dioxopyrrolidine-1-carboxylate is O=C1CCC(=O)N1C(=O)OS(=O)(=O)O.
What is the InChIKey of sulfo 2,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is KXKPCIYPNSZZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO7S/c7-3-1-2-4(8)6(3)5(9)13-14(10,11)12/h1-2H2,(H,10,11,12).
What are the key properties of sulfo 2,5-dioxopyrrolidine-1-carboxylate?
sulfo 2,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 223.16 g/mol, XLogP of -0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 140642437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).