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Molecule
Diethyl P-[[[(4-Methylphenyl)Sulfonyl]Oxy]Methyl]Phosphonate
CAS: 31618-90-3 · C12H19O6PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31618-90-3
- Molecular Formula
- C12H19O6PS
- Molecular Mass
- 322.32 g/mol
Identifiers
CAS Registry Number
31618-90-3
SMILES
CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC
InChI Key
UOEFFQWLRUBDME-UHFFFAOYSA-N
InChI
InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
Names and Synonyms
- Diethyl P-[[[(4-Methylphenyl)Sulfonyl]Oxy]Methyl]Phosphonate Common Name
- Phosphonic acid, P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester Synonym
- Phosphonic acid, [[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester Synonym
- Phosphonic acid, (hydroxymethyl)-, diethyl ester, p-toluenesulfonate Synonym
- Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate Synonym
- Tosyloxymethyl diethyl phosphonate Synonym
- Diethyl (tosyloxy)methylphosphonate Synonym
- Diethyl [[(p-toluenesulfonyl)oxy]methyl]phosphonate Synonym
- [[[(4-Tolyl)sulfonyl]oxy]methyl]phosphonic acid diethyl ester Synonym
- Diethyl p-tosyloxymethylphosphonate Synonym
- Diethyl [[[(4-tolyl)sulfonyl]oxy]methyl]phosphonate Synonym
- Diethoxyphosphorylmethyl tosylate Synonym
- 4-Methylbenzenesulfonic acid (diethoxyphosphoryl)methyl ester Synonym
- (Diethoxyphosphoryl)methyl 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.32 g/mol | CAS Common Chemistry |
| 322.3190000000001 g/mol | RDKit | |
| 322.319 g/mol | RDKit | |
| 322.312 g/mol | chempirical lib | |
| Canonical SMILES | O=P(OCC)(OCC)COS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UOEFFQWLRUBDME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 2.9239200000000016 | RDKit |
| 2.9239 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 75.17530000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 322.063995958 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.
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MW = 322.32 g/mol. Edit any field — others recompute live.
