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 hydrate

• ChemBase ID: 137036
• Molecular Formular: H6Mo12O41Si
• Molecular Mass: 1841.62854
• Monoisotopic Mass: 1864.68027214
• SMILES: O.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.O
• InChI: InChI=1S/12Mo.O4Si.5H2O.32O/c;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;5*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;8*+1;-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4
• InChIKey: IDTGEYOTLWPSGZ-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 hydrate
• 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 hydrate
• Synonyms: Silicomolybdic acid hydrate; 硅钼酸 水合物

Database IDs

• CAS Number: 11089-20-6
• EC Number: 234-718-2
• MDL Number: MFCD00150575
• PubChem SID: 24863958

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: 2.82 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: H4SiO4 · 12MoO3 · xH2O