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4-Acetylbenzenesulfonyl Chloride
CAS: 1788-10-9 | C8H7ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1788-10-9
Molecular Formula:
C8H7ClO3S
Molecular Mass:
218.66 g/mol
Names and Synonyms:
4-Acetylbenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-acetyl-
Benzenesulfonyl chloride, p-acetyl-
4-Acetylbenzenesulfonyl chloride
4-Acetylphenylsulfonyl chloride
p-Acetylbenzenesulfonyl chloride
NSC 104128
4-Acetylbenzene-1-sulfonyl chloride
4-Acetylbenzensulfonyl chloride
Identifiers:
SMILES:
CC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChI:
InChI=1S/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3
Key Properties
Melting Point
87-89 °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 | 218.66 g/mol | CAS Common Chemistry |
| 218.66099999999997 g/mol | RDKit | |
| 217.980442764 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)S(=O)(=O)Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXVDNCRTKXMSEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C | CAS Common Chemistry |
| Name | 4-Acetylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 1.8167000000000002 | RDKit |
| Molar Refractivity | 49.485300000000024 | RDKit |
