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Molecule
4-Methyl-3-Nitrobenzenesulfonamide
CAS: 6949-23-1 · C7H8N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6949-23-1
- Molecular Formula
- C7H8N2O4S
- Molecular Mass
- 216.22 g/mol
Identifiers
CAS Registry Number
6949-23-1
SMILES
Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChI Key
HVCWTENLJRUJPU-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Methyl-3-Nitrobenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-methyl-3-nitro- Synonym
- p-Toluenesulfonamide, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzenesulfonamide Synonym
- m-Nitro-p-toluenesulfonamide Synonym
- NSC 25155 Synonym
- NSC 64475 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.22 g/mol | CAS Common Chemistry |
| 216.21800000000002 g/mol | RDKit | |
| 216.218 g/mol | RDKit | |
| 216.211 g/mol | chempirical lib | |
| 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 |
| 103.3 Ų | RDKit | |
| LogP | 0.5506200000000001 | RDKit |
| 0.5506 | RDKit | |
| Molar Refractivity | 49.2066 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 216.020477736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 216.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O4S.
