Back to Search
Molecule
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
Identifiers
CAS Registry Number
52207-48-4
SMILES
CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O.[Na].[Na]
InChI Key
MOSCXSZCBAJXIO-UHFFFAOYSA-N
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);;
Names and Synonyms
- Bisultap Common Name
- Thiosulfuric acid (H2S2O3), SS,SS′-[2-(dimethylamino)-1,3-propanediyl] ester, sodium salt (1:2) Synonym
- Thiosulfuric acid (H2S2O3), S,S′-[2-(dimethylamino)-1,3-propanediyl] ester, disodium salt Synonym
- Disodium 2-dimethylaminopropane-1,3-bisthiosulfonate Synonym
- Sha Chong Shuang Synonym
- Dimehypo Synonym
- Dimehypo jumbo Synonym
- Bisultap Synonym
- Thiosultap-sodium Synonym
- Disosultap Synonym
- Thiosultap-disodium salt Synonym
- Molosultap Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.41 g/mol | CAS Common Chemistry |
| 357.4080000000001 g/mol | RDKit | |
| 357.408 g/mol | RDKit | |
| 359.396 g/mol | chempirical lib | |
| 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 |
| -0.773 | RDKit | |
| Molar Refractivity | 76.99620000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 356.942109696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 357.41 g/mol. Edit any field — others recompute live.
