[2-(benzenesulfinyl)ethanesulfinyl]benzene (acetyloxy)palladio acetate

• ChemBase ID: 148438
• Molecular Formular: C18H20O6PdS2
• Molecular Mass: 502.8978
• Monoisotopic Mass: 501.97361636
• SMILES: CC(=O)O[Pd]OC(=O)C.c1ccc(cc1)S(=O)CCS(=O)c1ccccc1
• Canonical SMILES: O=S(c1ccccc1)CCS(=O)c1ccccc1.CC(=O)O[Pd]OC(=O)C
• InChI: InChI=1S/C14H14O2S2.2C2H4O2.Pd/c15-17(13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14;2*1-2(3)4;/h1-10H,11-12H2;2*1H3,(H,3,4);/q;;;+2/p-2
• InChIKey: SNNYSJNYZJXIFE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzenesulfinyl)ethanesulfinyl]benzene (acetyloxy)palladio acetate
• IUPAC Traditional name: [2-(benzenesulfinyl)ethanesulfinyl]benzene (acetyloxy)palladio acetate
• Synonyms: White catalyst; 1,2-Bis(phenylsulfinyl)ethane palladium(II) acetate; White 催化剂; 二乙酸-1,2-双(苯亚磺酰)乙基钯(II)

Database IDs

• CAS Number: 858971-43-4
• MDL Number: MFCD09842752
• PubChem SID: 162242614
• PubChem CID: 44141878

CALCULATED PROPERTIES

• Acid pKa: 18.602608
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5461744
• LogD (pH = 7.4): 1.5461744
• Log P: 1.5461744
• Molar Refractivity: 79.0354 cm^3
• Polarizability: 30.800467 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C18H20O6PdS2

DETAILS

Sigma Aldrich - 684821

Application
Catalyst for allylic C-H oxidation, useful for preparation of branched allylic esters, macrocycles, and amino alcohol derivatives.1,2
White Catalyst: A Catalyst for Allylic C-H Oxidation and Amination
Packaging
1 g in glass bottle
250 mg in glass bottle