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Bis(Sodium Sulfopropyl) Disulfide
CAS: 27206-35-5 | C6H14Na2O6S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27206-35-5
Molecular Formula:
C6H14Na2O6S4
Molecular Mass:
356.42 g/mol
Names and Synonyms:
Bis(Sodium Sulfopropyl) Disulfide
1-Propanesulfonic acid, 3,3′-dithiobis-, sodium salt (1:2)
1-Propanesulfonic acid, 3,3′-dithiodi-, disodium salt
1-Propanesulfonic acid, 3,3′-dithiobis-, disodium salt
3,3′-Dithiobis[propanesulfonic acid] disodium salt
Disodium 3,3′-dithiobis[propanesulfonate]
Disodium 3,3′-dipropanedisulfonate disulfide
Disodium 3,3′-dithiobis[1-propanesulfonate]
Disodium bis(3-sulfopropyl)disulfide
Bis(3-sulfopropyl)disulfide disodium salt
Disodium bis(ω-sulfopropyl)disulfide
SPS
Bis(sodium sulfopropyl) disulfide
Sodium polydithiodipropane sulfonate
Identifiers:
SMILES:
O=S(=O)(O)CCCSSCCCS(=O)(=O)O.[Na].[Na]
InChI:
InChI=1S/C6H14O6S4.2Na/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;;/h1-6H2,(H,7,8,9)(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 | 356.42 g/mol | CAS Common Chemistry |
| 355.946860728 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCSSCCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O6S4.2Na/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;;/h1-6H2,(H,7,8,9)(H,10,11,12);; | CAS Common Chemistry |
| InChI Key | InChIKey=NJZLKINMWXQCHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(sodium sulfopropyl) disulfide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 0.1620000000000001 | RDKit |
| Molar Refractivity | 78.48920000000004 | RDKit |
