nonasodium tris(3-[bis(3-sulfonatophenyl)phosphanyl]benzene-1-sulfonate) nonahydrate palladium

• ChemBase ID: 151652
• Molecular Formular: C54H54Na9O36P3PdS9
• Molecular Mass: 1973.819173
• Monoisotopic Mass: 1971.72081147
• SMILES: c1cc(cc(c1)S(=O)(=O)[O-])P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].c1cc(cc(c1)S(=O)(=O)[O-])P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].c1cc(cc(c1)S(=O)(=O)[O-])P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Pd]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/3C18H15O9PS3.9Na.9H2O.Pd/c3*19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;;;;;;;;;;;;;;;;;/h3*1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;;;;;;;9*1H2;/q;;;9*+1;;;;;;;;;;/p-9
• InChIKey: RZJLWYKBARRAJM-UHFFFAOYSA-E

NAMES AND DATABASE IDS

Names

• IUPAC name: nonasodium tris(3-[bis(3-sulfonatophenyl)phosphanyl]benzene-1-sulfonate) nonahydrate palladium
• IUPAC Traditional name: nonasodium tris(3-[bis(3-sulfonatophenyl)phosphanyl]benzenesulfonate) nonahydrate palladium
• Synonyms: Tris(3,3′,3″-phosphinidynetris(benzenesulfonato)palladium(0) nonasodium salt nonahydrate; 三(3,3′,3″-次膦基三(苯磺酸基)钯(0) 九钠盐 九水合物

Database IDs

• CAS Number: 176483-72-0
• MDL Number: MFCD08457632
• PubChem SID: 162245802; 24880354
• PubChem CID: 16217231

CALCULATED PROPERTIES

• Acid pKa: -2.9456832
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -5.2793946
• LogD (pH = 7.4): -5.2794
• Log P: 1.512
• Molar Refractivity: 110.1253 cm^3
• Polarizability: 45.899418 Å^3
• Polar Surface Area: 171.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: Pd(P(C6H4SO3·Na)3)3 · 9H2O

DETAILS

Sigma Aldrich - 567221

Packaging
500 mg in glass bottle