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Molecule
4-Chloro-2,5-Dimethylbenzenesulfonyl Chloride
CAS: 88-49-3 · C8H8Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-49-3
- Molecular Formula
- C8H8Cl2O2S
- Molecular Mass
- 239.12 g/mol
Identifiers
CAS Registry Number
88-49-3
SMILES
Cc1cc(S(=O)(=O)Cl)c(C)cc1Cl
InChI Key
JBYZPUBAISWVDI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2O2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3
Names and Synonyms
- 4-Chloro-2,5-Dimethylbenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-chloro-2,5-dimethyl- Synonym
- 2,5-Xylenesulfonyl chloride, 4-chloro- Synonym
- 4-Chloro-2,5-dimethylbenzenesulfonyl chloride Synonym
- 4-Chloro-2,5-xylenesulfonyl chloride Synonym
- 2,5-Dimethyl-4-chlorobenzenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.12 g/mol | CAS Common Chemistry |
| 239.123 g/mol | RDKit | |
| 239.11 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(=C(Cl)C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBYZPUBAISWVDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2,5-dimethylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.8843400000000017 | RDKit |
| 2.8843 | RDKit | |
| Molar Refractivity | 53.96480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 237.962205856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 239.12 g/mol. Edit any field — others recompute live.
