1,2-dioxetane-3,4-dione

• ChemBase ID: 125109
• Molecular Formular: C2O4
• Molecular Mass: 88.019
• Monoisotopic Mass: 87.97965848
• SMILES: O=C1OOC1=O
• Canonical SMILES: O=C1OOC1=O
• InChI: InChI=1S/C2O4/c3-1-2(4)6-5-1
• InChIKey: WYNZXNXFHYJUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dioxetane-3,4-dione
• IUPAC Traditional name: 1,2-dioxetanedione
• Synonyms: Peroxyacid ester; 1,2-Dioxetanedione

Database IDs

• CAS Number: 26974-08-3
• PubChem SID: 162219459
• PubChem CID: 14833747
• Chemspider ID: 11535432
• Wikipedia Title: 1,2-Dioxetanedione

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48819003
• LogD (pH = 7.4): 0.48819003
• Log P: 0.48819003
• Molar Refractivity: 12.5834 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true