1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C12H12N2O14S2 — CID 71314312

IUPAC1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C12H12N2O14S2/c15-7-3-5(29(21,22)23)11(19)13(7)27-9(17)1-2-10(18)28-14-8(16)4-6(12(14)20)30(24,25)26/h5-6H,1-4H2,(H,21,22,23)(H,24,25,26)
InChIKeyALXYGYXJUAIRNA-UHFFFAOYSA-N
MW472.36 g/mol
LogP-3.29
Rot. Bonds7

About 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 71314312) has the molecular formula C12H12N2O14S2 and a molecular weight of 472.36 g/mol. Its IUPAC name is 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID71314312
Molecular FormulaC12H12N2O14S2
Molecular Weight472.36 g/mol
Exact Mass471.97
IUPAC Name1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C12H12N2O14S2/c15-7-3-5(29(21,22)23)11(19)13(7)27-9(17)1-2-10(18)28-14-8(16)4-6(12(14)20)30(24,25)26/h5-6H,1-4H2,(H,21,22,23)(H,24,25,26)
InChIKeyALXYGYXJUAIRNA-UHFFFAOYSA-N
XLogP-3.29
TPSA236.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 71314312) is 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is ALXYGYXJUAIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O14S2/c15-7-3-5(29(21,22)23)11(19)13(7)27-9(17)1-2-10(18)28-14-8(16)4-6(12(14)20)30(24,25)26/h5-6H,1-4H2,(H,21,22,23)(H,24,25,26).
What are the key properties of 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 472.36 g/mol, XLogP of -3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 71314312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).