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Molecule
4-Cyanobenzenesulfonamide
CAS: 3119-02-6 · C7H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3119-02-6
- Molecular Formula
- C7H6N2O2S
- Molecular Mass
- 182.20 g/mol
Identifiers
CAS Registry Number
3119-02-6
SMILES
N#Cc1ccc(S(N)(=O)=O)cc1
InChI Key
UZECCNDOASGYNH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
Names and Synonyms
- 4-Cyanobenzenesulfonamide Synonym
- Benzenesulfonamide, 4-cyano- Synonym
- Benzenesulfonamide, p-cyano- Synonym
- 4-Cyanobenzenesulfonamide Synonym
- p-Cyanobenzenesulfonamide Synonym
- 4-(Aminosulfonyl)benzonitrile Synonym
- NSC 77086 Synonym
- 4-Cyanophenylsulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.20 g/mol | CAS Common Chemistry |
| 182.204 g/mol | RDKit | |
| 182.197 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UZECCNDOASGYNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 4-Cyanobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.94999999999999 Ų | RDKit |
| 83.95 Ų | RDKit | |
| LogP | 0.2056800000000002 | RDKit |
| 0.2057 | RDKit | |
| Molar Refractivity | 42.53020000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 182.20 g/mol. Edit any field — others recompute live.
