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Sodium 1-Nonanesulfonate
CAS: 35192-74-6 | C9H20NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35192-74-6
Molecular Formula:
C9H20NaO3S
Molecular Mass:
231.31 g/mol
Names and Synonyms:
Sodium 1-Nonanesulfonate
1-Nonanesulfonic acid, sodium salt (1:1)
1-Nonanesulfonic acid, sodium salt
Sodium nonylsulfonate
Sodium nonanesulfonate
Sodium n-nonylsulfonate
Sodium 1-nonanesulfonate
Identifiers:
SMILES:
CCCCCCCCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C9H20O3S.Na/c1-2-3-4-5-6-7-8-9-13(10,11)12;/h2-9H2,1H3,(H,10,11,12);
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 | 231.31 g/mol | CAS Common Chemistry |
| 231.31300000000002 g/mol | RDKit | |
| 231.10308478 g/mol | RDKit | |
| 231.313 g/mol | RDKit | |
| 232.314 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O3S.Na/c1-2-3-4-5-6-7-8-9-13(10,11)12;/h2-9H2,1H3,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=TVLXYUPYNWALAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1-nonanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| 86.37 Ų | chempirical lib | |
| LogP | 2.2439999999999998 | RDKit |
| 2.244 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 60.16260000000004 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
