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Collidinium P-Toluenesulfonate
CAS: 59229-09-3 | C15H19NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59229-09-3
Molecular Formula:
C15H19NO3S
Molecular Mass:
293.39 g/mol
Names and Synonyms:
Collidinium P-Toluenesulfonate
Pyridine, 2,4,6-trimethyl-, 4-methylbenzenesulfonate (1:1)
Pyridine, 2,4,6-trimethyl-, 4-methylbenzenesulfonate
2,4,6-Collidinium tosylate
2,4,6-Collidinium p-toluenesulfonate
2,4,6-Collidine p-toluenesulfonate
Collidinium tosylate
2,4,6-Trimethylpyridinium p-toluenesulfonate
2,4,6-Trimethylpyridin-1-ium 4-methylbenzenesulfonate
Identifiers:
SMILES:
Cc1cc(C)nc(C)c1.Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)
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 | 293.39 g/mol | CAS Common Chemistry |
| 293.388 g/mol | RDKit | |
| 293.108564468 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Collidinium_p-toluenesulfonate | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C.N=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VEXWNPGPVMYVDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridine, 2,4,6-trimethyl-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Collidinium p-toluenesulfonate | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 3.2485800000000014 | RDKit |
| Molar Refractivity | 79.44160000000005 | RDKit |
