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Molecule
Propanedinitrile, 2-Amino-, 4-Methylbenzenesulfonate (1:1)
CAS: 5098-14-6 · C10H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5098-14-6
- Molecular Formula
- C10H11N3O3S
- Molecular Mass
- 253.28 g/mol
Identifiers
CAS Registry Number
5098-14-6
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N#CC(N)C#N
InChI Key
MEUWQVWJLLBVQI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2
Names and Synonyms
- Propanedinitrile, 2-Amino-, 4-Methylbenzenesulfonate (1:1) Synonym
- Propanedinitrile, 2-amino-, 4-methylbenzenesulfonate (1:1) Synonym
- Malononitrile, amino-, p-toluenesulfonate Synonym
- Propanedinitrile, amino-, mono(4-methylbenzenesulfonate) Synonym
- Aminomalononitrile tosylate Synonym
- Aminomalonitrile tosylate Synonym
- Aminomalononitrile p-toluenesulfonate Synonym
- 2-Aminomalononitrile tosylate Synonym
- 2-Aminomalononitrile 4-methylbenzenesulfonate Synonym
- 2-Aminopropanedinitrile 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.28300000000002 g/mol | RDKit | |
| 253.283 g/mol | RDKit | |
| 253.276 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(C#N)N.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEUWQVWJLLBVQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | Propanedinitrile, 2-amino-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.97 Ų | RDKit |
| 136.39 Ų | chempirical lib | |
| LogP | 0.6025800000000001 | RDKit |
| 0.6026 | RDKit | |
| 0.64 | chempirical lib | |
| Molar Refractivity | 60.195000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 253.052112212 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.
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MW = 253.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N3O3S.
