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N-Ethyl-O-Toluenesulfonamide
CAS: 1077-56-1 | C9H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1077-56-1
Molecular Formula:
C9H13NO2S
Molecular Mass:
199.27 g/mol
Names and Synonyms:
N-Ethyl-O-Toluenesulfonamide
Benzenesulfonamide, N-ethyl-2-methyl-
o-Toluenesulfonamide, N-ethyl-
N-Ethyl-2-methylbenzenesulfonamide
N-Ethyl-o-toluenesulfonamide
Identifiers:
SMILES:
CCNS(=O)(=O)c1ccccc1C
InChI:
InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
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)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NATWUQFQFMZVMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-o-toluenesulfonamide | 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 | 1.2932199999999998 | RDKit |
| Molar Refractivity | 52.04150000000003 | RDKit |
