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1,5,2,4-Dioxadithiane, 2,2,4,4-Tetraoxide
CAS: 99591-74-9 | C2H4O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99591-74-9
Molecular Formula:
C2H4O6S2
Molecular Mass:
188.18 g/mol
Names and Synonyms:
1,5,2,4-Dioxadithiane, 2,2,4,4-Tetraoxide
1,5,2,4-Dioxadithiane, 2,2,4,4-tetraoxide
Methylene methanedisulfonate
Identifiers:
SMILES:
O=S1(=O)CS(=O)(=O)OCO1
InChI:
InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2
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 | 188.18 g/mol | CAS Common Chemistry |
| 188.18199999999996 g/mol | RDKit | |
| 187.94492984800002 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)OCOS(=O)(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWAOOGWHPITOEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5,2,4-Dioxadithiane, 2,2,4,4-tetraoxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| LogP | -1.3921999999999999 | RDKit |
| Molar Refractivity | 29.743599999999997 | RDKit |
