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Tungstate(3-), Tetracosa-Μ-Oxododecaoxo[Μ12-[Phosphato(3-)-Κo:Κo:Κo:Κo′:Κo′:Κo′:Κo′′:Κo′′:Κo′′:Κo′′′:Κo′′′:Κo′′′]]Dodeca-, Hydrogen, Hydrate (1:3:?)
CAS: 12501-23-4 | H5O41PW12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12501-23-4
Molecular Formula:
H5O41PW12
Molecular Mass:
2898.05 g/mol
Names and Synonyms:
Tungstate(3-), Tetracosa-Μ-Oxododecaoxo[Μ12-[Phosphato(3-)-Κo:Κo:Κo:Κo′:Κo′:Κo′:Κo′′:Κo′′:Κo′′:Κo′′′:Κo′′′:Κo′′′]]Dodeca-, Hydrogen, Hydrate (1:3:?)
Tungstate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, hydrogen, hydrate (1:3:?)
Tungstate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-O:O:O:O′:O′:O′:O′′:O′′:O′′:O′′′:O′′′:O′′′]]dodeca-, trihydrogen, hydrate
Phosphoric acid, tungsten complex
Hydrogen phosphotungstate hydrate (H3PW12O40.xH2O)
Phosphotungstic acid (H3PW12O40) hydrate
Tungsten phosphide (W12P)
Tungstophosphoric acid (H3PW12O40), hydrate
Tungsten hydroxide oxide phosphate (W12(OH)3O33(PO4)), hydrate
Identifiers:
SMILES:
O.O=P(O)(O)O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4].[W+4]
InChI:
InChI=1S/H3O4P.H2O.36O.12W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;24*-2;12*+4
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 2898.05 g/mol | CAS Common Chemistry |
| 2898.053000000001 g/mol | RDKit | |
| 2899.215560610001 g/mol | RDKit | |
| Canonical SMILES | [H+].O=[W+4]1234[O-2][W+4]567(=O)[O-2][W+4]89(=O)([O-2]1)[O-2][W+4]%10%11%12(=O)[O-2][W+4]%13%14(=O)([O-2]2)[O-2][W+4]%15%16(=O)([O-2]3)[O-2][W+4]%17%18(=O)([O-2]5)[O-2][W+4]%19%20(=O)([O-2]6)[O-2][W+4]%21(=O)([O-2]8)([O-2]%10)[O-2][W+4]%22%23(=O)([O-2]%19)[O-2][W+4]%24(=O)([O-2]%15)([O-2]%17)[O-2][W+4](=O)([O-2]%13)([O-2]%11)([O-2]%22)[O-]%14%12P(=O479)([O-]%16%18%24)[O-]%20%21%23.O | CAS Common Chemistry |
| InChI | InChI=1S/H3O4P.H2O.36O.12W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h(H3,1,2,3,4);1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;24*-2;12*+4 | CAS Common Chemistry |
| InChI Key | InChIKey=YLIQWAMEHLESGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tungstate(3-), tetracosa-μ-oxododecaoxo[μ12-[phosphato(3-)-κO:κO:κO:κO′:κO′:κO′:κO′′:κO′′:κO′′:κO′′′:κO′′′:κO′′′]]dodeca-, hydrogen, hydrate (1:3:?) | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 1135.26 Ų | RDKit |
| LogP | -6.060100000000001 | RDKit |
| Molar Refractivity | 42.590700000000005 | RDKit |
