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Molecule
Sodium Hexadecylsulfonate
CAS: 15015-81-3 · C16H34NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15015-81-3
- Molecular Formula
- C16H34NaO3S
- Molecular Mass
- 329.50 g/mol
Identifiers
CAS Registry Number
15015-81-3
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)O.[Na]
InChI Key
ZNHNOZBMSGSAGE-UHFFFAOYSA-N
InChI
InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);
Names and Synonyms
- Sodium Hexadecylsulfonate Common Name
- 1-Hexadecanesulfonic acid, sodium salt (1:1) Synonym
- 1-Hexadecanesulfonic acid, sodium salt Synonym
- Sodium cetylsulfonate Synonym
- Sodium n-hexadecanesulfonate Synonym
- Sodium hexadecylsulfonate Synonym
- Sodium hexadecanesulfonate Synonym
- Sodium 1-hexadecanesulfonate Synonym
- Sodium 1-hexadecanesulfate Synonym
- Sodium palmitylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.50 g/mol | CAS Common Chemistry |
| 329.50199999999995 g/mol | RDKit | |
| 329.502 g/mol | RDKit | |
| 330.503 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=ZNHNOZBMSGSAGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium hexadecylsulfonate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 4.974700000000004 | RDKit |
| 4.9747 | RDKit | |
| Molar Refractivity | 92.48160000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 329.212635228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 329.50 g/mol. Edit any field — others recompute live.
