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Diethyl P-[[[(4-Methylphenyl)Sulfonyl]Oxy]Methyl]Phosphonate
CAS: 31618-90-3 | C12H19O6PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31618-90-3
Molecular Formula:
C12H19O6PS
Molecular Mass:
322.32 g/mol
Names and Synonyms:
Diethyl P-[[[(4-Methylphenyl)Sulfonyl]Oxy]Methyl]Phosphonate
Phosphonic acid, P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester
Phosphonic acid, [[[(4-methylphenyl)sulfonyl]oxy]methyl]-, diethyl ester
Phosphonic acid, (hydroxymethyl)-, diethyl ester, p-toluenesulfonate
Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
Tosyloxymethyl diethyl phosphonate
Diethyl (tosyloxy)methylphosphonate
Diethyl [[(p-toluenesulfonyl)oxy]methyl]phosphonate
[[[(4-Tolyl)sulfonyl]oxy]methyl]phosphonic acid diethyl ester
Diethyl p-tosyloxymethylphosphonate
Diethyl [[[(4-tolyl)sulfonyl]oxy]methyl]phosphonate
Diethoxyphosphorylmethyl tosylate
4-Methylbenzenesulfonic acid (diethoxyphosphoryl)methyl ester
(Diethoxyphosphoryl)methyl 4-methylbenzenesulfonate
Identifiers:
SMILES:
CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC
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
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 | 322.32 g/mol | CAS Common Chemistry |
| 322.3190000000001 g/mol | RDKit | |
| 322.063995958 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 75.17530000000005 | RDKit |
