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Molecule
Sodium Myristylsulfonate
CAS: 6994-45-2 · C14H30NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6994-45-2
- Molecular Formula
- C14H30NaO3S
- Molecular Mass
- 301.45 g/mol
Identifiers
CAS Registry Number
6994-45-2
SMILES
CCCCCCCCCCCCCCS(=O)(=O)O.[Na]
InChI Key
FWPKIPICOTWJPF-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2-14H2,1H3,(H,15,16,17);
Names and Synonyms
- Sodium Myristylsulfonate Common Name
- 1-Tetradecanesulfonic acid, sodium salt (1:1) Synonym
- 1-Tetradecanesulfonic acid, sodium salt Synonym
- Sodium myristylsulfonate Synonym
- Sodium 1-tetradecanesulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.45 g/mol | CAS Common Chemistry |
| 301.448 g/mol | RDKit | |
| 302.449 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2-14H2,1H3,(H,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=FWPKIPICOTWJPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium myristylsulfonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 4.194500000000002 | RDKit |
| 4.1945 | RDKit | |
| Molar Refractivity | 83.24760000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 301.1813351 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 301.45 g/mol. Edit any field — others recompute live.
