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4-Methyl-3-Nitrobenzenesulfonamide
CAS: 6949-23-1 | C7H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6949-23-1
Molecular Formula:
C7H8N2O4S
Molecular Mass:
216.22 g/mol
Names and Synonyms:
4-Methyl-3-Nitrobenzenesulfonamide
Benzenesulfonamide, 4-methyl-3-nitro-
p-Toluenesulfonamide, 3-nitro-
4-Methyl-3-nitrobenzenesulfonamide
m-Nitro-p-toluenesulfonamide
NSC 25155
NSC 64475
Identifiers:
SMILES:
Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
Key Properties
Melting Point
142 °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 | 216.22 g/mol | CAS Common Chemistry |
| 216.21800000000002 g/mol | RDKit | |
| 216.020477736 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HVCWTENLJRUJPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-nitrobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.30000000000001 Ų | RDKit |
| LogP | 0.5506200000000001 | RDKit |
| Molar Refractivity | 49.2066 | RDKit |
