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Pyridinium P-Toluenesulfonate
CAS: 24057-28-1 | C12H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24057-28-1
Molecular Formula:
C12H13NO3S
Molecular Mass:
251.31 g/mol
Names and Synonyms:
Pyridinium P-Toluenesulfonate
Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)
Pyridine, p-toluenesulfonate
Pyridine, 4-methylbenzenesulfonate
Pyridinium p-toluenesulfonate
Pyridinium tosylate
Pyridinium 4-toluenesulfonate
PPTS
Pyridinium p-tosylate
4-Methylbenzenesulfonic acid pyridinium salt
Pyridinum p-toluenesulfonate
Pyridinium p-toluensulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1
InChI:
InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H
Key Properties
Melting Point
113-115 °C
CAS Common Chemistry
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 | 251.31 g/mol | CAS Common Chemistry |
| 251.30700000000004 g/mol | RDKit | |
| 251.061614276 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridinium_p-toluenesulfonate | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C.N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDYVRSLAEXCVBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | Pyridinium p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.3233200000000007 | RDKit |
| Molar Refractivity | 65.23060000000002 | RDKit |
