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Molecule
Diazald
CAS: 80-11-5 · C8H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-11-5
- Molecular Formula
- C8H10N2O3S
- Molecular Mass
- 214.25 g/mol
Identifiers
CAS Registry Number
80-11-5
SMILES
Cc1ccc(S(=O)(=O)N(C)N=O)cc1
InChI Key
FFKZOUIEAHOBHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3
Names and Synonyms
- Diazald Common Name
- Benzenesulfonamide, N,4-dimethyl-N-nitroso- Synonym
- p-Toluenesulfonamide, N-methyl-N-nitroso- Synonym
- N,4-Dimethyl-N-nitrosobenzenesulfonamide Synonym
- Diazald Synonym
- N-Methyl-N-nitroso-p-toluenesulfonamide Synonym
- p-Tolylsulfonylmethylnitrosamide Synonym
- N-Nitroso-N-methyl-p-toluenesulfonamide Synonym
- Diazale Synonym
- N-Methyl-N-nitroso-4-tosylamide Synonym
- N-Methyl-N-nitrosotoluene-4-sulfonamide Synonym
- NSC 313 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.246 g/mol | RDKit | |
| 214.239 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diazald | CAS Common Chemistry |
| Canonical SMILES | O=NN(C)S(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFKZOUIEAHOBHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | N-Methyl-N-nitroso-p-toluenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.81 Ų | RDKit |
| LogP | 1.29692 | RDKit |
| 1.2969 | RDKit | |
| Molar Refractivity | 51.922800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 214.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 214.25 g/mol. Edit any field — others recompute live.
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