Back to Search
Bisultap
CAS: 52207-48-4 | C5H13NNa2O6S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52207-48-4
Molecular Formula:
C5H13NNa2O6S4
Molecular Mass:
357.41 g/mol
Names and Synonyms:
Bisultap
Thiosulfuric acid (H2S2O3), SS,SS′-[2-(dimethylamino)-1,3-propanediyl] ester, sodium salt (1:2)
Thiosulfuric acid (H2S2O3), S,S′-[2-(dimethylamino)-1,3-propanediyl] ester, disodium salt
Disodium 2-dimethylaminopropane-1,3-bisthiosulfonate
Sha Chong Shuang
Dimehypo
Dimehypo jumbo
Bisultap
Thiosultap-sodium
Disosultap
Thiosultap-disodium salt
Molosultap
Identifiers:
SMILES:
CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O.[Na].[Na]
InChI:
InChI=1S/C5H13NO6S4.2Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;;/h5H,3-4H2,1-2H3,(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 | 357.41 g/mol | CAS Common Chemistry |
| 357.4080000000001 g/mol | RDKit | |
| 356.942109696 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)SCC(N(C)C)CSS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NO6S4.2Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);; | CAS Common Chemistry |
| InChI Key | InChIKey=MOSCXSZCBAJXIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bisultap | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.98 Ų | RDKit |
| LogP | -0.7729999999999984 | RDKit |
| Molar Refractivity | 76.99620000000003 | RDKit |
