Back to Search
Molecule
N-Ethyl-4-Methylbenzenesulfonamide
CAS: 80-39-7 · C9H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-39-7
- Molecular Formula
- C9H13NO2S
- Molecular Mass
- 199.27 g/mol
Identifiers
CAS Registry Number
80-39-7
SMILES
CCNS(=O)(=O)c1ccc(C)cc1
InChI Key
OHPZPBNDOVQJMH-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
Names and Synonyms
- N-Ethyl-4-Methylbenzenesulfonamide Common Name
- Benzenesulfonamide, N-ethyl-4-methyl- Synonym
- p-Toluenesulfonamide, N-ethyl- Synonym
- N-Ethyl-4-methylbenzenesulfonamide Synonym
- N-Ethyl-p-toluenesulfonamide Synonym
- p-Toluene-N-ethylsulfonamide Synonym
- p-Toluenesulfonyl-N-ethylamide Synonym
- Santicizer 3 Synonym
- N-Tosylethylamine Synonym
- N-Ethyl-p-tolylsulfonamide Synonym
- N-Ethyl-p-methylbenzenesulfonamide Synonym
- N-Ethyltosylamide Synonym
- NSC 68803 Synonym
- N-Ethyl-4-toluenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.27 g/mol | CAS Common Chemistry |
| 199.275 g/mol | RDKit | |
| 199.268 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHPZPBNDOVQJMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | N-Ethyl-4-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.29322 | RDKit |
| 1.2932 | RDKit | |
| Molar Refractivity | 52.04150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 199.066699656 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
Convert
Quick conversion
MW = 199.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO2S.
