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Sodium Lauroylisethionate
CAS: 7381-01-3 | C14H28NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7381-01-3
Molecular Formula:
C14H28NaO5S
Molecular Mass:
331.43 g/mol
Names and Synonyms:
Sodium Lauroylisethionate
Dodecanoic acid, 2-sulfoethyl ester, sodium salt (1:1)
Lauric acid, ester with 2-hydroxyethanesulfonic acid, sodium salt
Dodecanoic acid, 2-sulfoethyl ester, sodium salt
Ethanesulfonic acid, 2-hydroxy-, laurate, sodium salt
Sodium 2-sulfoethyl laurate
2-Sulfoethyl laurate sodium salt
2-Sulfoethyl dodecanoate sodium salt
Igepon A
Sodium Lauroylisethionate
Lauric acid isethionate sodium salt ester
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na]
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);
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 | 331.43 g/mol | CAS Common Chemistry |
| 331.15551427599996 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 84.97260000000006 | RDKit |
