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Molecule
Methyl P-Toluenesulfonate
CAS: 80-48-8 · C8H10O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-48-8
- Molecular Formula
- C8H10O3S
- Molecular Mass
- 186.23 g/mol
Identifiers
CAS Registry Number
80-48-8
SMILES
COS(=O)(=O)c1ccc(C)cc1
InChI Key
VUQUOGPMUUJORT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
Names and Synonyms
- Methyl P-Toluenesulfonate Common Name
- Benzenesulfonic acid, 4-methyl-, methyl ester Synonym
- p-Toluenesulfonic acid, methyl ester Synonym
- Methyl p-toluenesulfonate Synonym
- Methyl tosylate Synonym
- Methyl p-tosylate Synonym
- p-Methylbenzenesulfonic acid methyl ester Synonym
- Methyl toluene-4-sulfonate Synonym
- Methyl 4-methylbenzenesulfonate Synonym
- Methyl p-methylbenzenesulfonate Synonym
- Methyl toluenesulfonate Synonym
- Toluene-4-sulfonic acid methyl ester Synonym
- NSC 406335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.23 g/mol | CAS Common Chemistry |
| 186.232 g/mol | RDKit | |
| 186.225 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.33012 | RDKit |
| 1.3301 | RDKit | |
| Molar Refractivity | 45.373800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 186.03506518 g/mol | RDKit |
| Boiling Point | 292 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 186.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3S.
