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Molecule
Sodium Decanesulfonate
CAS: 13419-61-9 · C10H22NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13419-61-9
- Molecular Formula
- C10H22NaO3S
- Molecular Mass
- 245.34 g/mol
Identifiers
CAS Registry Number
13419-61-9
SMILES
CCCCCCCCCCS(=O)(=O)O.[Na]
InChI Key
SBNUEVPRRHCPNQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O3S.Na/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;/h2-10H2,1H3,(H,11,12,13);
Names and Synonyms
- Sodium Decanesulfonate Synonym
- 1-Decanesulfonic acid, sodium salt (1:1) Synonym
- 1-Decanesulfonic acid, sodium salt Synonym
- Sodium decylsulfonate Synonym
- Sodium 1-decanesulfonate Synonym
- Sodium decanesulfonate Synonym
- Sodium n-decylsulfonate Synonym
- Sodium capryl sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.34 g/mol | CAS Common Chemistry |
| 246.341 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O3S.Na/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;/h2-10H2,1H3,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=SBNUEVPRRHCPNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium decanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.6341 | RDKit |
| Molar Refractivity | 64.77960000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 245.118734844 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 = 245.34 g/mol. Edit any field — others recompute live.
