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Molecule
N-Ethyl-O-Toluenesulfonamide
CAS: 1077-56-1 · C9H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1077-56-1
- Molecular Formula
- C9H13NO2S
- Molecular Mass
- 199.27 g/mol
Identifiers
CAS Registry Number
1077-56-1
SMILES
CCNS(=O)(=O)c1ccccc1C
InChI Key
NATWUQFQFMZVMT-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
Names and Synonyms
- N-Ethyl-O-Toluenesulfonamide Common Name
- Benzenesulfonamide, N-ethyl-2-methyl- Synonym
- o-Toluenesulfonamide, N-ethyl- Synonym
- N-Ethyl-2-methylbenzenesulfonamide Synonym
- N-Ethyl-o-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)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 |
| 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 199.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO2S.
