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Molecule
3-Chloropropanesulfonyl Chloride
CAS: 1633-82-5 · C3H6Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1633-82-5
- Molecular Formula
- C3H6Cl2O2S
- Molecular Mass
- 177.05 g/mol
Identifiers
CAS Registry Number
1633-82-5
SMILES
O=S(=O)(Cl)CCCCl
InChI Key
GPKDGVXBXQTHRY-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2
Names and Synonyms
- 3-Chloropropanesulfonyl Chloride Systematic Name
- 1-Propanesulfonyl chloride, 3-chloro- Synonym
- 3-Chloro-1-propanesulfonyl chloride Synonym
- γ-Chloropropanesulfonyl chloride Synonym
- 3-Chloropropanesulfonyl chloride Synonym
- 3-Chloropropylsulfonyl chloride Synonym
- 1-Chloro-3-propanesulfonyl chloride Synonym
- 3-Chloropropansulfonyl chloride Synonym
- NSC 93777 Synonym
- 3-Chloropropane-1-sulfonyl chloride Synonym
- 3-Chloro-n-propanesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.05 g/mol | CAS Common Chemistry |
| 177.052 g/mol | RDKit | |
| 177.039 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPKDGVXBXQTHRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloropropanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.1839000000000002 | RDKit |
| 1.1839 | RDKit | |
| Molar Refractivity | 34.9768 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.946555792 g/mol | RDKit |
| Boiling Point | 82-85 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 177.05 g/mol. Edit any field — others recompute live.
