nonasodium tris[tris(4-sulfonatophenyl)-λ5-phosphanyl]rhodiumylium chloride

• ChemBase ID: 179572
• Molecular Formular: C54H36ClNa9O27P3RhS9
• Molecular Mass: 1843.620153
• Monoisotopic Mass: 1841.59659999
• SMILES: P(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])[Rh+](P(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])P(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[Cl-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)P([Rh+](P(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])P(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Cl-]
• InChI: InChI=1S/3C18H15O9PS3.ClH.9Na.Rh/c3*19-29(20,21)16-7-1-13(2-8-16)28(14-3-9-17(10-4-14)30(22,23)24)15-5-11-18(12-6-15)31(25,26)27;;;;;;;;;;;/h3*1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);1H;;;;;;;;;;/q;;;;9*+1;-2/p-7
• InChIKey: YEEVUPYBSYNZIJ-UHFFFAOYSA-G

NAMES AND DATABASE IDS

Names

• IUPAC name: nonasodium tris[tris(4-sulfonatophenyl)-λ^5-phosphanyl]rhodiumylium chloride
• IUPAC Traditional name: nonasodium tris[tris(4-sulfonatophenyl)-λ^5-phosphanyl]rhodiumylium chloride
• Synonyms: Wilkinson's Catalyst Sulfate Sodium Salt; Chlorotris(triphenylphosphine)rhodium Sulfate Sodium Salt; Rhodium tris(triphenylphosphine) Chloride Sulfate Sodium Salt; Tris(triphenylphosphine)chlororhodium Sulfate Sodium Salt; Tris(triphenylphosphine)rhodium(I) Chloride Sulfate Sodium Salt

Database IDs

• PubChem SID: 164235482
• PubChem CID: 71752993

CALCULATED PROPERTIES

• Acid pKa: -3.1825404
• H Acceptors: 27
• H Donor: 0
• LogD (pH = 5.5): -14.552382
• LogD (pH = 7.4): -14.5524
• Log P: 3.558
• Molar Refractivity: 332.7759 cm^3
• Polarizability: 143.20993 Å^3
• Polar Surface Area: 514.8 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Dark Orange Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - W498800

Hydrogen detectable color indicator for screening of microorganisms. Coordination compound.

REFERENCES

• Borowski, A.F., et al.: Nouveau J. de Chimie, 2,137 (1978)
• Takakuwa, S., et al.: Arch. Microbiol., 136, 20 (1978)