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1-Hexadecanesulfonyl Chloride
CAS: 38775-38-1 | C16H33ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38775-38-1
Molecular Formula:
C16H33ClO2S
Molecular Mass:
324.96 g/mol
Names and Synonyms:
1-Hexadecanesulfonyl Chloride
1-Hexadecanesulfonyl chloride
Hexadecylsulfonyl chloride
NSC 93798
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCS(=O)(=O)Cl
InChI:
InChI=1S/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
Key Properties
Melting Point
49-50 °C
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 | 324.96 g/mol | CAS Common Chemistry |
| 324.95799999999997 g/mol | RDKit | |
| 324.18897897600004 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOSVFFVBSPQTTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 1-Hexadecanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 6.036300000000006 | RDKit |
| Molar Refractivity | 89.95180000000008 | RDKit |
