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Molecule
1-Chloromethanesulfonyl Chloride
CAS: 3518-65-8 · CH2Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3518-65-8
- Molecular Formula
- CH2Cl2O2S
- Molecular Mass
- 149.00 g/mol
Identifiers
CAS Registry Number
3518-65-8
SMILES
O=S(=O)(Cl)CCl
InChI Key
KQDDQXNVESLJNO-UHFFFAOYSA-N
InChI
InChI=1S/CH2Cl2O2S/c2-1-6(3,4)5/h1H2
Names and Synonyms
- 1-Chloromethanesulfonyl Chloride Synonym
- Methanesulfonyl chloride, 1-chloro- Synonym
- Methanesulfonyl chloride, chloro- Synonym
- 1-Chloromethanesulfonyl chloride Synonym
- Chloromethanesulfonyl chloride Synonym
- (Chloromethyl)sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.00 g/mol | CAS Common Chemistry |
| 148.998 g/mol | RDKit | |
| 148.985 g/mol | chempirical lib | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.638 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 60 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/CH2Cl2O2S/c2-1-6(3,4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQDDQXNVESLJNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloromethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.7513000000000001 | RDKit |
| 0.7513 | RDKit | |
| Molar Refractivity | 25.492799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.915255664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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 = 149.00 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
