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Molecule
Diethyl P-[(Phenylsulfonyl)Methyl]Phosphonate
CAS: 56069-39-7 · C11H17O5PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56069-39-7
- Molecular Formula
- C11H17O5PS
- Molecular Mass
- 292.29 g/mol
Identifiers
CAS Registry Number
56069-39-7
SMILES
CCOP(=O)(CS(=O)(=O)c1ccccc1)OCC
InChI Key
RCSDMTWWPNXXPP-UHFFFAOYSA-N
InChI
InChI=1S/C11H17O5PS/c1-3-15-17(12,16-4-2)10-18(13,14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Names and Synonyms
- Diethyl P-[(Phenylsulfonyl)Methyl]Phosphonate Synonym
- Phosphonic acid, P-[(phenylsulfonyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, [(phenylsulfonyl)methyl]-, diethyl ester Synonym
- Diethyl P-[(phenylsulfonyl)methyl]phosphonate Synonym
- Diethyl (phenylsulfonyl)methanephosphonate Synonym
- Diethyl (phenylsulfonyl)methylphosphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.29 g/mol | CAS Common Chemistry |
| 292.29300000000006 g/mol | RDKit | |
| 292.293 g/mol | RDKit | |
| 292.286 g/mol | chempirical lib | |
| Canonical SMILES | O=P(OCC)(OCC)CS(=O)(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H17O5PS/c1-3-15-17(12,16-4-2)10-18(13,14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCSDMTWWPNXXPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-148 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Diethyl P-[(phenylsulfonyl)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 2.6839000000000013 | RDKit |
| 2.6839 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 69.35330000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 292.053431274 g/mol | RDKit |
| Boiling Point | 182-184 °C @ 0.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 292.29 g/mol. Edit any field — others recompute live.
