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Molecule
(4-Chlorophenyl)Methanesulfonyl Chloride
CAS: 6966-45-6 · C7H6Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6966-45-6
- Molecular Formula
- C7H6Cl2O2S
- Molecular Mass
- 225.10 g/mol
Identifiers
CAS Registry Number
6966-45-6
SMILES
O=S(=O)(Cl)Cc1ccc(Cl)cc1
InChI Key
DBJRPJSDYFDWPV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2
Names and Synonyms
- (4-Chlorophenyl)Methanesulfonyl Chloride Common Name
- Benzenemethanesulfonyl chloride, 4-chloro- Synonym
- α-Toluenesulfonyl chloride, p-chloro- Synonym
- 4-Chlorobenzenemethanesulfonyl chloride Synonym
- (p-Chlorophenyl)methanesulfonyl chloride Synonym
- p-Chlorobenzylsulfonyl chloride Synonym
- (4-Chlorophenyl)methanesulfonyl chloride Synonym
- 4-Chlorobenzylsulfonyl chloride Synonym
- NSC 18788 Synonym
- (4-Chlorophenyl)methanesulfonic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.10 g/mol | CAS Common Chemistry |
| 225.09600000000003 g/mol | RDKit | |
| 225.096 g/mol | RDKit | |
| 225.083 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBJRPJSDYFDWPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | (4-Chlorophenyl)methanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4086000000000007 | RDKit |
| 2.4086 | RDKit | |
| Molar Refractivity | 49.92880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 223.946555792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 225.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O2S.
