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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
Names and Synonyms:
4-Cyanobenzenesulfonamide
Benzenesulfonamide, 4-cyano-
Benzenesulfonamide, p-cyano-
4-Cyanobenzenesulfonamide
p-Cyanobenzenesulfonamide
4-(Aminosulfonyl)benzonitrile
NSC 77086
4-Cyanophenylsulfonamide
Identifiers:
SMILES:
N#Cc1ccc(S(N)(=O)=O)cc1
InChI:
InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
Key Properties
Melting Point
165-166 °C @ Solvent: Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.20 g/mol | CAS Common Chemistry |
| 182.204 g/mol | RDKit | |
| 182.014998432 g/mol | RDKit | |
| 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 |
| LogP | 0.2056800000000002 | RDKit |
| Molar Refractivity | 42.53020000000001 | RDKit |
