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Molecule
NSC 93798
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
Identifiers
CAS Registry Number
38775-38-1
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)Cl
InChI Key
YOSVFFVBSPQTTP-UHFFFAOYSA-N
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
Names and Synonyms
- NSC 93798 Synonym
- 1-Hexadecanesulfonyl Chloride Synonym
- 1-Hexadecanesulfonyl chloride Synonym
- Hexadecylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.96 g/mol | CAS Common Chemistry |
| 324.95799999999997 g/mol | RDKit | |
| 324.958 g/mol | RDKit | |
| 324.948 g/mol | chempirical lib | |
| 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 |
| 6.0363 | RDKit | |
| Molar Refractivity | 89.95180000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 324.18897897600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 324.96 g/mol. Edit any field — others recompute live.
