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Molecule
Methyl Benzenesulfonate
CAS: 80-18-2 · C7H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-18-2
- Molecular Formula
- C7H8O3S
- Molecular Mass
- 172.20 g/mol
Identifiers
CAS Registry Number
80-18-2
SMILES
COS(=O)(=O)c1ccccc1
InChI Key
CZXGXYBOQYQXQD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Methyl Benzenesulfonate Common Name
- Benzenesulfonic acid, methyl ester Synonym
- Methyl benzenesulfonate Synonym
- 20ND3-5 Synonym
- NSC 3214 Synonym
- Methyl besylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.20 g/mol | CAS Common Chemistry |
| 172.205 g/mol | RDKit | |
| 172.198 g/mol | chempirical lib | |
| Boiling Point | 278-280 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZXGXYBOQYQXQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | Methyl benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.0217 | RDKit |
| Molar Refractivity | 40.63680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.019415116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3S.
