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Molecule
3-Chlorobenzenesulfonyl Chloride
CAS: 2888-06-4 · C6H4Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2888-06-4
- Molecular Formula
- C6H4Cl2O2S
- Molecular Mass
- 211.07 g/mol
Identifiers
CAS Registry Number
2888-06-4
SMILES
O=S(=O)(Cl)c1cccc(Cl)c1
InChI Key
OINWZUJVEXUHCC-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H
Names and Synonyms
- 3-Chlorobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 3-chloro- Synonym
- Benzenesulfonyl chloride, m-chloro- Synonym
- 3-Chlorobenzenesulfonyl chloride Synonym
- m-Chlorobenzenesulfonyl chloride Synonym
- 3-Chlorophenylsulfonyl chloride Synonym
- 3-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)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OINWZUJVEXUHCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 142-145 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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.
