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N-Methylbenzenesulfonamide
CAS: 5183-78-8 | C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5183-78-8
Molecular Formula:
C7H9NO2S
Molecular Mass:
171.22 g/mol
Names and Synonyms:
N-Methylbenzenesulfonamide
Benzenesulfonamide, N-methyl-
N-Methylbenzenesulfonamide
Dellatol MMA
NSC 15404
N-Methylphenylsulfonamide
N-Benzenesulfonyl-N-methylamine
Identifiers:
SMILES:
CNS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C7H9NO2S/c1-8-11(9,10)7-5-3-2-4-6-7/h2-6,8H,1H3
Key Properties
Boiling Point
165-170 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
31 °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 | 171.22 g/mol | CAS Common Chemistry |
| 171.221 g/mol | RDKit | |
| 171.035399528 g/mol | RDKit | |
| Boiling Point | 165-170 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(NC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-8-11(9,10)7-5-3-2-4-6-7/h2-6,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SVDVKEBISAOWJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | N-Methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.5947 | RDKit |
| Molar Refractivity | 42.68750000000002 | RDKit |
