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Molecule
Trisodium Phosphonoformate Hexahydrate
CAS: 34156-56-4 · CH15Na3O11P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34156-56-4
- Molecular Formula
- CH15Na3O11P
- Molecular Mass
- 303.06 g/mol
Identifiers
CAS Registry Number
34156-56-4
SMILES
O.O.O.O.O.O.O=C(O)P(=O)(O)O.[Na].[Na].[Na]
InChI Key
PBXQQBWBUCTCPC-UHFFFAOYSA-N
InChI
InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2
Names and Synonyms
- Trisodium Phosphonoformate Hexahydrate Synonym
- Phosphinecarboxylic acid, 1,1-dihydroxy-, 1-oxide, sodium salt, hydrate (1:3:6) Synonym
- Phosphinecarboxylic acid, dihydroxy-, oxide, trisodium salt, hexahydrate Synonym
- Formic acid, phosphono-, trisodium salt, hexahydrate Synonym
- Trisodium phosphonoformate hexahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.06 g/mol | CAS Common Chemistry |
| 303.064 g/mol | RDKit | |
| 306.088 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)P(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBXQQBWBUCTCPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trisodium phosphonoformate hexahydrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 283.83 Ų | RDKit |
| LogP | -6.2484999999999955 | RDKit |
| -6.2485 | RDKit | |
| Molar Refractivity | 59.013700000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 303.00450577000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 303.06 g/mol. Edit any field — others recompute live.
