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Methyl P-Toluenesulfonate
CAS: 80-48-8 | C8H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-48-8
Molecular Formula:
C8H10O3S
Molecular Mass:
186.23 g/mol
Names and Synonyms:
Methyl P-Toluenesulfonate
Benzenesulfonic acid, 4-methyl-, methyl ester
p-Toluenesulfonic acid, methyl ester
Methyl p-toluenesulfonate
Methyl tosylate
Methyl p-tosylate
p-Methylbenzenesulfonic acid methyl ester
Methyl toluene-4-sulfonate
Methyl 4-methylbenzenesulfonate
Methyl p-methylbenzenesulfonate
Methyl toluenesulfonate
Toluene-4-sulfonic acid methyl ester
NSC 406335
Identifiers:
SMILES:
COS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
Key Properties
Boiling Point
292 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
28-29 °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 | 186.23 g/mol | CAS Common Chemistry |
| 186.232 g/mol | RDKit | |
| 186.03506518 g/mol | RDKit | |
| Boiling Point | 292 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUQUOGPMUUJORT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-29 °C | CAS Common Chemistry |
| Name | Methyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.33012 | RDKit |
| Molar Refractivity | 45.373800000000024 | RDKit |
