Back to Search
Ethyl Benzenesulfonate
CAS: 515-46-8 | C8H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
515-46-8
Molecular Formula:
C8H10O3S
Molecular Mass:
186.23 g/mol
Names and Synonyms:
Ethyl Benzenesulfonate
Benzenesulfonic acid, ethyl ester
Ethyl benzenesulfonate
Ethyl phenylsulfonate
NSC 3217
Identifiers:
SMILES:
CCOS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Key Properties
Boiling Point
156 °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 |
| 186.23200000000003 g/mol | RDKit | |
| 186.03506518 g/mol | RDKit | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDRMBCMMABGNMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 1.4118000000000002 | RDKit |
| Molar Refractivity | 45.25380000000003 | RDKit |
