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Molecule
Ethyl P-Toluenesulfonate
CAS: 80-40-0 · C9H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-40-0
- Molecular Formula
- C9H12O3S
- Molecular Mass
- 200.26 g/mol
Identifiers
CAS Registry Number
80-40-0
SMILES
CCOS(=O)(=O)c1ccc(C)cc1
InChI Key
VRZVPALEJCLXPR-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Names and Synonyms
- Ethyl P-Toluenesulfonate Common Name
- Benzenesulfonic acid, 4-methyl-, ethyl ester Synonym
- p-Toluenesulfonic acid, ethyl ester Synonym
- Ethyl p-methylbenzenesulfonate Synonym
- Ethyl p-toluenesulfonate Synonym
- Ethyl tosylate Synonym
- Ethyl p-tosylate Synonym
- Ethyl toluenesulfonate Synonym
- Ethyl 4-toluenesulfonate Synonym
- Ethyl 4-methylbenzenesulfonate Synonym
- Toluene-4-sulfonic acid ethyl ester Synonym
- NSC 8887 Synonym
- Aldrich 104256 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.25900000000001 g/mol | RDKit | |
| 200.259 g/mol | RDKit | |
| 200.252 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(OCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VRZVPALEJCLXPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Ethyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.72022 | RDKit |
| 1.7202 | RDKit | |
| Molar Refractivity | 49.99080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 200.050715244 g/mol | RDKit |
| Boiling Point | 173 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 200.26 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3S.
