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Molecule
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
Identifiers
CAS Registry Number
59229-09-3
SMILES
Cc1cc(C)nc(C)c1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
VEXWNPGPVMYVDU-UHFFFAOYSA-N
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)
Names and Synonyms
- Collidinium P-Toluenesulfonate Synonym
- Pyridine, 2,4,6-trimethyl-, 4-methylbenzenesulfonate (1:1) Synonym
- Pyridine, 2,4,6-trimethyl-, 4-methylbenzenesulfonate Synonym
- 2,4,6-Collidinium tosylate Synonym
- 2,4,6-Collidinium p-toluenesulfonate Synonym
- 2,4,6-Collidine p-toluenesulfonate Synonym
- Collidinium tosylate Synonym
- 2,4,6-Trimethylpyridinium p-toluenesulfonate Synonym
- 2,4,6-Trimethylpyridin-1-ium 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.39 g/mol | CAS Common Chemistry |
| 293.388 g/mol | RDKit | |
| 293.381 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.2486 | RDKit | |
| 3.14 | chempirical lib | |
| Molar Refractivity | 79.44160000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 293.108564468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 293.39 g/mol. Edit any field — others recompute live.
