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Molecule
4-Methyl-N-(4-Nitrophenyl)Benzenesulfonamide
CAS: 734-25-8 · C13H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 734-25-8
- Molecular Formula
- C13H12N2O4S
- Molecular Mass
- 292.32 g/mol
Identifiers
CAS Registry Number
734-25-8
SMILES
Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
ACOIHAFYVPPSOZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3
Names and Synonyms
- 4-Methyl-N-(4-Nitrophenyl)Benzenesulfonamide Synonym
- Benzenesulfonamide, 4-methyl-N-(4-nitrophenyl)- Synonym
- p-Toluenesulfonanilide, 4′-nitro- Synonym
- 4-Methyl-N-(4-nitrophenyl)benzenesulfonamide Synonym
- N-Tosyl-4-nitroaniline Synonym
- N-Tosyl-p-nitroaniline Synonym
- N-(4-Nitrophenyl)-p-toluenesulfonamide Synonym
- NSC 49573 Synonym
- 1-Tosylamino-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.32 g/mol | CAS Common Chemistry |
| 292.31600000000003 g/mol | RDKit | |
| 292.316 g/mol | RDKit | |
| 292.309 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACOIHAFYVPPSOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 4-Methyl-N-(4-nitrophenyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.31 Ų | RDKit |
| LogP | 2.7040200000000008 | RDKit |
| 2.704 | RDKit | |
| Molar Refractivity | 75.08390000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 292.051777864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 292.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O4S.
