bis($l^{1}-thallanylium) 3-(carboxylatooxy)-3-oxopropanoate

• ChemBase ID: 107754
• Molecular Formular: C4H2O6Tl2
• Molecular Mass: 554.82168
• Monoisotopic Mass: 555.93399178
• SMILES: [Tl+].[Tl+].[O-]C(=O)CC(=O)OC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)OC(=O)[O-].[Tl+].[Tl+]
• InChI: InChI=1S/C4H4O6.2Tl/c5-2(6)1-3(7)10-4(8)9;;/h1H2,(H,5,6)(H,8,9);;/q;2*+1/p-2
• InChIKey: QHRSTSUOSNUUHN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis($l^{1}-thallanylium) 3-(carboxylatooxy)-3-oxopropanoate
• IUPAC Traditional name: dithallium(1+) 3-(carboxylatooxy)-3-oxopropanoate
• Synonyms: CLERICI'S SOLUTION

Database IDs

• CAS Number: 61971-47-9
• PubChem SID: 162093705
• PubChem CID: 25113318

CALCULATED PROPERTIES

• Acid pKa: 3.1762073
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3180327
• LogD (pH = 7.4): -4.5792694
• Log P: 0.053106107
• Molar Refractivity: 46.9548 cm^3
• Polarizability: 10.180983 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204912

MP Biomedicals Rare Chemical collection