Back to Search
Molecule
Butanesulfonyl Chloride
CAS: 2386-60-9 · C4H9ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2386-60-9
- Molecular Formula
- C4H9ClO2S
- Molecular Mass
- 156.63 g/mol
Identifiers
CAS Registry Number
2386-60-9
SMILES
CCCCS(=O)(=O)Cl
InChI Key
WEDIIKBPDQQQJU-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3
Names and Synonyms
- Butanesulfonyl Chloride Common Name
- 1-Butanesulfonyl chloride Synonym
- Butanesulfonyl chloride Synonym
- Butylsulfonyl chloride Synonym
- 1-Butylsulfonyl chloride Synonym
- n-Butanesulfonyl chloride Synonym
- n-Butylsulfonyl chloride Synonym
- NSC 8027 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.63 g/mol | CAS Common Chemistry |
| 156.634 g/mol | RDKit | |
| 156.624 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2404 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEDIIKBPDQQQJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29 °C | CAS Common Chemistry |
| Name | Butanesulfonyl 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 | 1.3551000000000002 | RDKit |
| 1.3551 | RDKit | |
| Molar Refractivity | 34.5478 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 156.001178208 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
Convert
Quick conversion
MW = 156.63 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
