nonasodium chlororhodium tris(3-[bis(3-sulfonatophenyl)phosphanyl]benzene-1-sulfonate) hydrate

• ChemBase ID: 151599
• Molecular Formular: C54H38ClNa9O28P3RhS9
• Molecular Mass: 1861.635433
• Monoisotopic Mass: 1859.60716468
• 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.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cl[Rh]
• 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-].Cl[Rh].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/3C18H15O9PS3.ClH.9Na.H2O.Rh/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);1H;;;;;;;;;;1H2;/q;;;;9*+1;;+1/p-10
• InChIKey: DXZNVZQJFLQIQR-UHFFFAOYSA-D

NAMES AND DATABASE IDS

Names

• IUPAC name: nonasodium chlororhodium tris(3-[bis(3-sulfonatophenyl)phosphanyl]benzene-1-sulfonate) hydrate
• IUPAC Traditional name: nonasodium chlororhodium tris(3-[bis(3-sulfonatophenyl)phosphanyl]benzenesulfonate) hydrate
• Synonyms: Chlorotris[3,3′,3″-phosphinidynetris(benzenesulfonato)]rhodium(I) nonasodium salt hydrate; 氯三[(3,3′,3″-次膦基三(苯磺酸基)]铑(I) 九钠盐 水合物

Database IDs

• MDL Number: MFCD09039278
• PubChem SID: 24880357

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: ClRh(P(C6H4SO3·Na)3)3 · xH2O

DETAILS

Sigma Aldrich - 567264

Packaging
1 g in glass bottle
Application
Catalyst for:
• Heterogeneous hydrogenation reactions1
• Isotope exchange reactions2