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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
Names and Synonyms:
N-Ethyl-4-Methylbenzenesulfonamide
Benzenesulfonamide, N-ethyl-4-methyl-
p-Toluenesulfonamide, N-ethyl-
N-Ethyl-4-methylbenzenesulfonamide
N-Ethyl-p-toluenesulfonamide
p-Toluene-N-ethylsulfonamide
p-Toluenesulfonyl-N-ethylamide
Santicizer 3
N-Tosylethylamine
N-Ethyl-p-tolylsulfonamide
N-Ethyl-p-methylbenzenesulfonamide
N-Ethyltosylamide
NSC 68803
N-Ethyl-4-toluenesulfonamide
Identifiers:
SMILES:
CCNS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
Key Properties
Melting Point
64 °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 | 199.27 g/mol | CAS Common Chemistry |
| 199.275 g/mol | RDKit | |
| 199.066699656 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 52.04150000000003 | RDKit |
