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1-Octanesulfonyl Chloride
CAS: 7795-95-1 | C8H17ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7795-95-1
Molecular Formula:
C8H17ClO2S
Molecular Mass:
212.74 g/mol
Names and Synonyms:
1-Octanesulfonyl Chloride
1-Octanesulfonyl chloride
Octanesulfonyl chloride
n-Octanesulfonyl chloride
Octylsulfonyl chloride
Identifiers:
SMILES:
CCCCCCCCS(=O)(=O)Cl
InChI:
InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
Key Properties
Boiling Point
110-111 °C @ Press: 4 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.74 g/mol | CAS Common Chemistry |
| 212.742 g/mol | RDKit | |
| 212.063778464 g/mol | RDKit | |
| Boiling Point | 110-111 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIVNTNLDTMNDNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Octanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.9155000000000015 | RDKit |
| Molar Refractivity | 53.01580000000004 | RDKit |
