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Molecule
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
Identifiers
CAS Registry Number
515-46-8
SMILES
CCOS(=O)(=O)c1ccccc1
InChI Key
XDRMBCMMABGNMM-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Ethyl Benzenesulfonate Common Name
- Benzenesulfonic acid, ethyl ester Synonym
- Ethyl benzenesulfonate Synonym
- Ethyl phenylsulfonate Synonym
- NSC 3217 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.23 g/mol | CAS Common Chemistry |
| 186.23200000000003 g/mol | RDKit | |
| 186.232 g/mol | RDKit | |
| 186.225 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.4118000000000002 | RDKit |
| 1.4118 | RDKit | |
| Molar Refractivity | 45.25380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 186.03506518 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 = 186.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3S.
