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4-Acetylbenzenesulfonamide
CAS: 1565-17-9 | C8H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1565-17-9
Molecular Formula:
C8H9NO3S
Molecular Mass:
199.23 g/mol
Names and Synonyms:
4-Acetylbenzenesulfonamide
Benzenesulfonamide, 4-acetyl-
Benzenesulfonamide, p-acetyl-
4-Acetylbenzenesulfonamide
p-Acetobenzenesulfonamide
p-Acetylbenzenesulfonamide
4-(Aminosulfonyl)acetophenone
Identifiers:
SMILES:
CC(=O)c1ccc(S(N)(=O)=O)cc1
InChI:
InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)
Key Properties
Melting Point
178-179 °C
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 | 199.23 g/mol | CAS Common Chemistry |
| 199.23099999999997 g/mol | RDKit | |
| 199.030314148 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CSATVXJBGFVJES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | 4-Acetylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.23 Ų | RDKit |
| LogP | 0.5366000000000003 | RDKit |
| Molar Refractivity | 47.81970000000002 | RDKit |
