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Molecule
Sodium Lauroylisethionate
CAS: 7381-01-3 · C14H28NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7381-01-3
- Molecular Formula
- C14H28NaO5S
- Molecular Mass
- 331.43 g/mol
Identifiers
CAS Registry Number
7381-01-3
SMILES
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na]
InChI Key
ASWMWKKTSMFBCL-UHFFFAOYSA-N
InChI
InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);
Names and Synonyms
- Sodium Lauroylisethionate Synonym
- Dodecanoic acid, 2-sulfoethyl ester, sodium salt (1:1) Synonym
- Lauric acid, ester with 2-hydroxyethanesulfonic acid, sodium salt Synonym
- Dodecanoic acid, 2-sulfoethyl ester, sodium salt Synonym
- Ethanesulfonic acid, 2-hydroxy-, laurate, sodium salt Synonym
- Sodium 2-sulfoethyl laurate Synonym
- 2-Sulfoethyl laurate sodium salt Synonym
- 2-Sulfoethyl dodecanoate sodium salt Synonym
- Igepon A Synonym
- Sodium Lauroylisethionate Synonym
- Lauric acid isethionate sodium salt ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.43 g/mol | CAS Common Chemistry |
| 332.431 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OCCS(=O)(=O)O)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=ASWMWKKTSMFBCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium Lauroylisethionate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 2.9575000000000005 | RDKit |
| 2.9575 | RDKit | |
| Molar Refractivity | 84.97260000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 331.15551427599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 331.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H28NaO5S.
