2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid

C7H9NO7S — CID 20650903

IUPAC2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid
SMILESCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyYYDMSFVTLYEPOH-UHFFFAOYSA-N
MW251.22 g/mol
LogP-1.13
Rot. Bonds3

About 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid

2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid (PubChem CID 20650903) has the molecular formula C7H9NO7S and a molecular weight of 251.22 g/mol. Its IUPAC name is 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid
PubChem CID20650903
Molecular FormulaC7H9NO7S
Molecular Weight251.22 g/mol
Exact Mass251.01
IUPAC Name2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid
SMILESCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyYYDMSFVTLYEPOH-UHFFFAOYSA-N
XLogP-1.13
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-1.13
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 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid?
The IUPAC name of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid (CID 20650903) is 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid.
What is the SMILES notation for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid?
The canonical SMILES for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid is CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid?
The InChIKey is YYDMSFVTLYEPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO7S/c1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid?
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid has a molecular weight of 251.22 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid is sourced from PubChem (CID 20650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).