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Molecule
Methanesulfonyl Chloride
CAS: 124-63-0 · CH3ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124-63-0
- Molecular Formula
- CH3ClO2S
- Molecular Mass
- 114.55 g/mol
Identifiers
CAS Registry Number
124-63-0
SMILES
CS(=O)(=O)Cl
InChI Key
QARBMVPHQWIHKH-UHFFFAOYSA-N
InChI
InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3
Names and Synonyms
- Methanesulfonyl Chloride Common Name
- Methanesulfonyl chloride Synonym
- Methanesulfonic acid chloride Synonym
- Methylsulfonyl chloride Synonym
- Chloro methyl sulfone Synonym
- Mesyl chloride Synonym
- Methyl sulfochloride Synonym
- NSC 15039 Synonym
- Methanesulfochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.55 g/mol | CAS Common Chemistry |
| 114.55300000000001 g/mol | RDKit | |
| 114.553 g/mol | RDKit | |
| 114.543 g/mol | chempirical lib | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4805 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methanesulfonyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QARBMVPHQWIHKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32 °C | CAS Common Chemistry |
| Name | Methanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.18480000000000008 | RDKit |
| 0.1848 | RDKit | |
| Molar Refractivity | 20.696799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 113.954228016 g/mol | RDKit |
| Boiling Point | 62 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 114.55 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
