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4-Ethylbenzenesulfonic Acid
CAS: 98-69-1 | C8H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-69-1
Molecular Formula:
C8H10O3S
Molecular Mass:
186.23 g/mol
Names and Synonyms:
4-Ethylbenzenesulfonic Acid
p-Ethylbenzenesulfonic acid
4-Ethylphenylsulfonic acid
Benzenesulfonic acid, 4-ethyl-
Benzenesulfonic acid, p-ethyl-
4-Ethylbenzenesulfonic acid
Identifiers:
SMILES:
CCc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
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 |
| 186.232 g/mol | RDKit | |
| 186.03506518 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BRIXOPDYGQCZFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.4957 | RDKit |
| Molar Refractivity | 45.63460000000002 | RDKit |
