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Molecule
1,5,2,4-Dioxadithiane, 2,2,4,4-Tetraoxide
CAS: 99591-74-9 · C2H4O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99591-74-9
- Molecular Formula
- C2H4O6S2
- Molecular Mass
- 188.18 g/mol
Identifiers
CAS Registry Number
99591-74-9
SMILES
O=S1(=O)CS(=O)(=O)OCO1
InChI Key
GWAOOGWHPITOEY-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2
Names and Synonyms
- 1,5,2,4-Dioxadithiane, 2,2,4,4-Tetraoxide Systematic Name
- 1,5,2,4-Dioxadithiane, 2,2,4,4-tetraoxide Synonym
- Methylene methanedisulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.18199999999996 g/mol | RDKit | |
| 188.182 g/mol | RDKit | |
| 188.168 g/mol | chempirical lib | |
| 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 |
| 86.74 Ų | RDKit | |
| LogP | -1.3921999999999999 | RDKit |
| -1.3922 | RDKit | |
| Molar Refractivity | 29.743599999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 187.94492984800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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
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MW = 188.18 g/mol. Edit any field — others recompute live.
