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Sodium Octanesulfonate
CAS: 5324-84-5 | C8H18NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5324-84-5
Molecular Formula:
C8H18NaO3S
Molecular Mass:
217.29 g/mol
Names and Synonyms:
Sodium Octanesulfonate
1-Octanesulfonic acid, sodium salt (1:1)
1-Octanesulfonic acid, sodium salt
Sodium octylsulfonate
Sodium 1-octanesulfonate
Sodium octanesulfonate
Sodium n-octylsulfonate
Bio-Terge PAS 8SF
NAS 8RF
Sodium n-octanesulfonate
Bio-Terge PAS 8
Witconate NAS-FAL
NAS-FAL
Sodium caprylyl sulfonate
Sodium n-octanesulfonate
Identifiers:
SMILES:
CCCCCCCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);
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 | 217.29 g/mol | CAS Common Chemistry |
| 217.286 g/mol | RDKit | |
| 217.087434716 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=QXFHPLPMTXEJPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium octanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.8539000000000003 | RDKit |
| Molar Refractivity | 55.545600000000036 | RDKit |
