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Molecule
Benzenemethanesulfonyl Chloride
CAS: 1939-99-7 · C7H7ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1939-99-7
- Molecular Formula
- C7H7ClO2S
- Molecular Mass
- 190.65 g/mol
Identifiers
CAS Registry Number
1939-99-7
SMILES
O=S(=O)(Cl)Cc1ccccc1
InChI Key
OAHKWDDSKCRNFE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Benzenemethanesulfonyl Chloride Common Name
- Benzenemethanesulfonyl chloride Synonym
- α-Toluenesulfonyl chloride Synonym
- Phenylmethanesulfonyl chloride Synonym
- Benzylsulfonyl chloride Synonym
- Phenylmethylsulfonyl chloride Synonym
- NSC 41894 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.65 g/mol | CAS Common Chemistry |
| 190.65100000000004 g/mol | RDKit | |
| 190.651 g/mol | RDKit | |
| 190.641 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OAHKWDDSKCRNFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | Benzenemethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.7552 | RDKit |
| Molar Refractivity | 44.91880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 189.985528144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 190.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO2S.
