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Molecule
4-Acetylbenzenesulfonyl Chloride
CAS: 1788-10-9 · C8H7ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1788-10-9
- Molecular Formula
- C8H7ClO3S
- Molecular Mass
- 218.66 g/mol
Identifiers
CAS Registry Number
1788-10-9
SMILES
CC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChI Key
FXVDNCRTKXMSEZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3
Names and Synonyms
- 4-Acetylbenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 4-acetyl- Synonym
- Benzenesulfonyl chloride, p-acetyl- Synonym
- 4-Acetylbenzenesulfonyl chloride Synonym
- 4-Acetylphenylsulfonyl chloride Synonym
- p-Acetylbenzenesulfonyl chloride Synonym
- NSC 104128 Synonym
- 4-Acetylbenzene-1-sulfonyl chloride Synonym
- 4-Acetylbenzensulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.66 g/mol | CAS Common Chemistry |
| 218.66099999999997 g/mol | RDKit | |
| 218.661 g/mol | RDKit | |
| 218.651 g/mol | chempirical lib | |
| 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 |
| 1.8167 | RDKit | |
| Molar Refractivity | 49.485300000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 217.980442764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 218.66 g/mol. Edit any field — others recompute live.
