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Molecule
Tetraethylammonium P-Toluenesulfonate
CAS: 733-44-8 · C15H27NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 733-44-8
- Molecular Formula
- C15H27NO3S
- Molecular Mass
- 301.45 g/mol
Identifiers
CAS Registry Number
733-44-8
SMILES
CC[N+](CC)(CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChI Key
QKFFSWPNFCXGIQ-UHFFFAOYSA-M
InChI
InChI=1S/C8H20N.C7H8O3S/c1-5-9(6-2,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Names and Synonyms
- Tetraethylammonium P-Toluenesulfonate Synonym
- Ethanaminium, N,N,N-triethyl-, 4-methylbenzenesulfonate (1:1) Synonym
- Ammonium, tetraethyl-, p-toluenesulfonate Synonym
- Ethanaminium, N,N,N-triethyl-, salt with 4-methylbenzenesulfonic acid (1:1) Synonym
- Tetraethylammonium p-toluenesulfonate Synonym
- Tetraethylammonium p-tolylsulfonate Synonym
- Tetraethylammonium tosylate Synonym
- Tetraethylammonium p-toluenesulphonate Synonym
- Tetraethylammonium toluenesulfonate Synonym
- Tetraethylammonium p-tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.45 g/mol | CAS Common Chemistry |
| 301.45200000000006 g/mol | RDKit | |
| 301.452 g/mol | RDKit | |
| 301.445 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C1=CC=C(C=C1)C.CC[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N.C7H8O3S/c1-5-9(6-2,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QKFFSWPNFCXGIQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | Tetraethylammonium p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 2.7819200000000013 | RDKit |
| 2.7819 | RDKit | |
| Molar Refractivity | 81.56660000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 301.171164724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 301.45 g/mol. Edit any field — others recompute live.
