1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid

C9H8N2O13S2 — CID 86031687

IUPAC1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C9H8N2O13S2/c12-5-1-3(25(17,18)19)7(14)10(5)23-9(16)24-11-6(13)2-4(8(11)15)26(20,21)22/h3-4H,1-2H2,(H,17,18,19)(H,20,21,22)
InChIKeyLPWRWFZJYNUFNF-UHFFFAOYSA-N
MW416.30 g/mol
LogP-3.00
Rot. Bonds4

About 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 86031687) has the molecular formula C9H8N2O13S2 and a molecular weight of 416.30 g/mol. Its IUPAC name is 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID86031687
Molecular FormulaC9H8N2O13S2
Molecular Weight416.30 g/mol
Exact Mass415.95
IUPAC Name1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C9H8N2O13S2/c12-5-1-3(25(17,18)19)7(14)10(5)23-9(16)24-11-6(13)2-4(8(11)15)26(20,21)22/h3-4H,1-2H2,(H,17,18,19)(H,20,21,22)
InChIKeyLPWRWFZJYNUFNF-UHFFFAOYSA-N
XLogP-3.00
TPSA219.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 5-3.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 86031687) is 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is LPWRWFZJYNUFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O13S2/c12-5-1-3(25(17,18)19)7(14)10(5)23-9(16)24-11-6(13)2-4(8(11)15)26(20,21)22/h3-4H,1-2H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 416.30 g/mol, XLogP of -3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 86031687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).