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Molecule
4-Chlorobenzenesulfonyl Chloride
CAS: 98-60-2 · C6H4Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-60-2
- Molecular Formula
- C6H4Cl2O2S
- Molecular Mass
- 211.07 g/mol
Identifiers
CAS Registry Number
98-60-2
SMILES
O=S(=O)(Cl)c1ccc(Cl)cc1
InChI Key
ZLYBFBAHAQEEQQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
Names and Synonyms
- 4-Chlorobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-chloro- Synonym
- Benzenesulfonyl chloride, p-chloro- Synonym
- 4-Chlorobenzenesulfonyl chloride Synonym
- p-Chlorobenzenesulfonyl chloride Synonym
- p-Chlorophenylsulfonyl chloride Synonym
- 4-Chlorophenylsulfonyl chloride Synonym
- NSC 6956 Synonym
- 4-Chlorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.07 g/mol | CAS Common Chemistry |
| 211.06900000000002 g/mol | RDKit | |
| 211.069 g/mol | RDKit | |
| 211.056 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLYBFBAHAQEEQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.2675 | RDKit |
| 2.42 | chempirical lib | |
| Molar Refractivity | 44.490800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.930905728 g/mol | RDKit |
| Boiling Point | 141 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 211.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2O2S.
