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Molecule
1-Allylcyclopropanesulfonyl Chloride
CAS: 923032-59-1 · C6H9ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 923032-59-1
- Molecular Formula
- C6H9ClO2S
- Molecular Mass
- 180.66 g/mol
Identifiers
CAS Registry Number
923032-59-1
SMILES
C=CCC1(S(=O)(=O)Cl)CC1
InChI Key
AQYNREAFYINZPS-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO2S/c1-2-3-6(4-5-6)10(7,8)9/h2H,1,3-5H2
Names and Synonyms
- 1-Allylcyclopropanesulfonyl Chloride Synonym
- Cyclopropanesulfonyl chloride, 1-(2-propen-1-yl)- Synonym
- 1-(2-Propen-1-yl)cyclopropanesulfonyl chloride Synonym
- 1-Allylcyclopropanesulfonyl chloride Synonym
- 1-Allylcyclopropane-1-sulfonyl Chloride Synonym
- 1-Allyl-1-cyclopropylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.66 g/mol | CAS Common Chemistry |
| 180.65599999999995 g/mol | RDKit | |
| 180.656 g/mol | RDKit | |
| 180.646 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1(CC=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO2S/c1-2-3-6(4-5-6)10(7,8)9/h2H,1,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AQYNREAFYINZPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Allylcyclopropanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6637 | RDKit |
| Molar Refractivity | 41.55180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 180.001178208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 180.66 g/mol. Edit any field — others recompute live.
