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Molecule
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
Identifiers
CAS Registry Number
24057-28-1
SMILES
Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1
InChI Key
ZDYVRSLAEXCVBX-UHFFFAOYSA-N
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
Names and Synonyms
- Pyridinium P-Toluenesulfonate Synonym
- Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1) Synonym
- Pyridine, p-toluenesulfonate Synonym
- Pyridine, 4-methylbenzenesulfonate Synonym
- Pyridinium p-toluenesulfonate Synonym
- Pyridinium tosylate Synonym
- Pyridinium 4-toluenesulfonate Synonym
- PPTS Synonym
- Pyridinium p-tosylate Synonym
- 4-Methylbenzenesulfonic acid pyridinium salt Synonym
- Pyridinum p-toluenesulfonate Synonym
- Pyridinium p-toluensulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.31 g/mol | CAS Common Chemistry |
| 251.30700000000004 g/mol | RDKit | |
| 251.307 g/mol | RDKit | |
| 251.3 g/mol | chempirical lib | |
| 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 |
| 2.3233 | RDKit | |
| Molar Refractivity | 65.23060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 251.061614276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 251.31 g/mol. Edit any field — others recompute live.
