5-({1,13-dihydroxy-7-[(5-hydroxy-1,1,3,3,5,5-hexaoxotrimolybdoxan-1-yl)oxy]-1,1,3,3,5,5,9,9,11,11,13,13-dodecaoxo-2,4,6,8,10,12-hexaoxa-7-sila-1,3,5,9,11,13-hexamolybdatridecan-7-yl}oxy)-3,3,5,5-tetraoxotrimolybdoxan-1-oylol

• ChemBase ID: 143159
• Molecular Formular: H4Mo12O40Si
• Molecular Mass: 1823.61326
• Monoisotopic Mass: 1846.66970746
• SMILES: O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Si](O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O)(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O
• Canonical SMILES: O=[Mo](=O)(O[Mo](=O)(=O)O[Mo](=O)(=O)O)O[Si](O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O)(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O
• InChI: InChI=1S/12Mo.O4Si.4H2O.32O/c;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;4*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;8*+1;-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4
• InChIKey: LMAWUDMBHTZUCF-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1,13-dihydroxy-7-[(5-hydroxy-1,1,3,3,5,5-hexaoxotrimolybdoxan-1-yl)oxy]-1,1,3,3,5,5,9,9,11,11,13,13-dodecaoxo-2,4,6,8,10,12-hexaoxa-7-sila-1,3,5,9,11,13-hexamolybdatridecan-7-yl}oxy)-3,3,5,5-tetraoxotrimolybdoxan-1-oylol
• IUPAC Traditional name: 5-({1,13-dihydroxy-7-[(5-hydroxy-1,1,3,3,5,5-hexaoxotrimolybdoxan-1-yl)oxy]-1,1,3,3,5,5,9,9,11,11,13,13-dodecaoxo-2,4,6,8,10,12-hexaoxa-7-sila-1,3,5,9,11,13-hexamolybdatridecan-7-yl}oxy)-3,3,5,5-tetraoxotrimolybdoxan-1-oylol
• Synonyms: Silicomolybdic acid solution; 硅钼酸 溶液

Database IDs

• CAS Number: 11089-20-6
• MDL Number: MFCD00054151

CALCULATED PROPERTIES

• Acid pKa: -2.6019893
• H Acceptors: 28
• H Donor: 4
• LogD (pH = 5.5): -16.83519
• LogD (pH = 7.4): -16.8352
• Log P: -7.78
• Molar Refractivity: 61.0904 cm^3
• Polarizability: 89.3285 Å^3
• Polar Surface Area: 601.36 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.156 g/mL at 25 °C
• Refractive Index: n20/D 1.376

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H331-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P311

Product Information

• Linear Formula: H4SiO4 · 12MoO3

DETAILS

Sigma Aldrich - 708348

Packaging
25, 125 g in poly bottle
Application
Reactant for:
• Use in electrostatic synthesis of compounds comprising ultrathin layers of silicododecamolybdate anions and poly(allyl ammonium) cations1
• Preparation of charge transfer compounds with Keggin anions and 2,2′-biquinolinium2