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Molecule
4-Ethylbenzenesulfonamide
CAS: 138-38-5 · C8H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138-38-5
- Molecular Formula
- C8H11NO2S
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
138-38-5
SMILES
CCc1ccc(S(N)(=O)=O)cc1
InChI Key
MLTGAVXHWSDGIS-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
Names and Synonyms
- 4-Ethylbenzenesulfonamide Synonym
- Benzenesulfonamide, 4-ethyl- Synonym
- Benzenesulfonamide, p-ethyl- Synonym
- 4-Ethylbenzenesulfonamide Synonym
- p-Ethylbenzenesulfonamide Synonym
- NSC 9909 Synonym
- EBSA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.24800000000002 g/mol | RDKit | |
| 185.248 g/mol | RDKit | |
| 185.241 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MLTGAVXHWSDGIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 4-Ethylbenzenesulfonamide | 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 | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 0.8964000000000002 | RDKit |
| 0.8964 | RDKit | |
| Molar Refractivity | 47.19320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 185.051049592 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 = 185.25 g/mol. Edit any field — others recompute live.
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