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Molecule
N-Methyl-P-Toluenesulfonamide
CAS: 640-61-9 · C8H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 640-61-9
- Molecular Formula
- C8H11NO2S
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
640-61-9
SMILES
CNS(=O)(=O)c1ccc(C)cc1
InChI Key
GWLOGZRVYXAHRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3
Names and Synonyms
- N-Methyl-P-Toluenesulfonamide Common Name
- Benzenesulfonamide, N,4-dimethyl- Synonym
- p-Toluenesulfonamide, N-methyl- Synonym
- N,4-Dimethylbenzenesulfonamide Synonym
- N-Methyl-p-toluenesulfonamide Synonym
- (p-Tolylsulfonyl)methylamine Synonym
- N-Methyl-p-toluenesulphonamide Synonym
- N-Methyl-4-methylbenzenesulfonamide Synonym
- 4,N-Dimethylbenzenesulfonamide Synonym
- NSC 2223 Synonym
- NSC 36991 Synonym
- N-Methyl-para-toluenesulfonamide Synonym
- 4-Methyl-N-methylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.248 g/mol | RDKit | |
| 185.241 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWLOGZRVYXAHRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5 °C | CAS Common Chemistry |
| Name | N-Methyl-p-toluenesulfonamide | 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 | 46.17 Ų | RDKit |
| LogP | 0.9031199999999999 | RDKit |
| 0.9031 | RDKit | |
| Molar Refractivity | 47.42450000000002 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
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
Related
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