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Molecule
4-Methylbenzenesulfonyl Cyanide
CAS: 19158-51-1 · C8H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19158-51-1
- Molecular Formula
- C8H7NO2S
- Molecular Mass
- 181.22 g/mol
Identifiers
CAS Registry Number
19158-51-1
SMILES
Cc1ccc(S(=O)(=O)C#N)cc1
InChI Key
JONIMGVUGJVFQD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3
Names and Synonyms
- 4-Methylbenzenesulfonyl Cyanide Systematic Name
- Benzenesulfonyl cyanide, 4-methyl- Synonym
- p-Toluenesulfonyl cyanide Synonym
- 4-Methylbenzenesulfonyl cyanide Synonym
- Tosyl cyanide Synonym
- p-Tolylsulfonyl cyanide Synonym
- 4-Toluenesulfonyl cyanide Synonym
- (4-Methylphenyl)sulfonylformonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.22 g/mol | CAS Common Chemistry |
| 181.216 g/mol | RDKit | |
| 181.209 g/mol | chempirical lib | |
| Canonical SMILES | N#CS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JONIMGVUGJVFQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | 4-Methylbenzenesulfonyl cyanide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | 1.2498 | RDKit |
| 1.17 | chempirical lib | |
| Molar Refractivity | 43.977800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 181.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2S.
