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Molecule
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
Identifiers
CAS Registry Number
5324-84-5
SMILES
CCCCCCCCS(=O)(=O)O.[Na]
InChI Key
QXFHPLPMTXEJPV-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);
Names and Synonyms
- Sodium Octanesulfonate Synonym
- 1-Octanesulfonic acid, sodium salt (1:1) Synonym
- 1-Octanesulfonic acid, sodium salt Synonym
- Sodium octylsulfonate Synonym
- Sodium 1-octanesulfonate Synonym
- Sodium octanesulfonate Synonym
- Sodium n-octylsulfonate Synonym
- Bio-Terge PAS 8SF Synonym
- NAS 8RF Synonym
- Sodium n-octanesulfonate Synonym
- Bio-Terge PAS 8 Synonym
- Witconate NAS-FAL Synonym
- NAS-FAL Synonym
- Sodium caprylyl sulfonate Synonym
- Sodium n-octanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.29 g/mol | CAS Common Chemistry |
| 217.286 g/mol | RDKit | |
| 218.287 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.8539000000000003 | RDKit |
| 1.8539 | RDKit | |
| Molar Refractivity | 55.545600000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 217.087434716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 217.29 g/mol. Edit any field — others recompute live.
