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Monosultap
CAS: 29547-00-0 | C5H13NNaO6S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29547-00-0
Molecular Formula:
C5H13NNaO6S4
Molecular Mass:
334.42 g/mol
Names and Synonyms:
Monosultap
Thiosulfuric acid (H2S2O3), SS,SS′-[2-(dimethylamino)-1,3-propanediyl] ester, sodium salt (1:1)
Thiosulfuric acid, S,S′-[2-(dimethylamino)trimethylene] ester, monosodium salt
Thiosulfuric acid (H2S2O3), S,S′-[2-(dimethylamino)-1,3-propanediyl] ester, monosodium salt
1,3-Propanedithiol, 2-(dimethylamino)-, bis(hydrogen sulfate) (ester) monosodium salt
Monosultap
Sha Chong Dan
SCD
Monomehypo
Shachongdan
Identifiers:
SMILES:
CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O.[Na]
InChI:
InChI=1S/C5H13NO6S4.Na/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 | 334.42 g/mol | CAS Common Chemistry |
| 334.41800000000006 g/mol | RDKit | |
| 333.95234041599997 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.Na/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=QVIFNQQKZBJGBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Monosultap | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -0.39219999999999927 | RDKit |
| Molar Refractivity | 71.24220000000004 | RDKit |
