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Molecule
3,5-Dimethylbenzenesulfonyl Chloride
CAS: 2905-27-3 · C8H9ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2905-27-3
- Molecular Formula
- C8H9ClO2S
- Molecular Mass
- 204.68 g/mol
Identifiers
CAS Registry Number
2905-27-3
SMILES
Cc1cc(C)cc(S(=O)(=O)Cl)c1
InChI Key
LSAGRAXLOLZVKO-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3
Names and Synonyms
- 3,5-Dimethylbenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 3,5-dimethyl- Synonym
- 3,5-Xylenesulfonyl chloride Synonym
- 3,5-Dimethylbenzenesulfonyl chloride Synonym
- 3,5-Dimethylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.68 g/mol | CAS Common Chemistry |
| 204.678 g/mol | RDKit | |
| 204.668 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSAGRAXLOLZVKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-130 °C | CAS Common Chemistry |
| Name | 3,5-Dimethylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2309400000000004 | RDKit |
| 2.2309 | RDKit | |
| Molar Refractivity | 48.95480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 204.001178208 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 0.2 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 |
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200 ppm
180
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140
120
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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 = 204.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO2S.
