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Molecule
Calcium Dobesilate
CAS: 20123-80-2 · C6H6CaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20123-80-2
- Molecular Formula
- C6H6CaO5S
- Molecular Mass
- 230.25 g/mol
Identifiers
CAS Registry Number
20123-80-2
SMILES
O=S(=O)(O)c1cc(O)ccc1O.[Ca]
InChI Key
MVEKZZYTDBDHRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O5S.Ca/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);
Names and Synonyms
- Calcium Dobesilate Common Name
- Benzenesulfonic acid, 2,5-dihydroxy-, calcium salt (2:1) Synonym
- Hydroquinone calcium sulfonate Synonym
- Calcium bis(2,5-dihydroxybenzenesulfonate) Synonym
- Calcium dobesilate Synonym
- Calcium p-dihydroxybenzenesulfonate Synonym
- Doxium Synonym
- Dobesilate calcium Synonym
- 2,5-Dihydroxybenzenesulfonic acid calcium salt Synonym
- Calcium 2,5-dihydroxybenzenesulfonate Synonym
- 205E Synonym
- Dobesilate calcium salt Synonym
- Hydroquinone calcium sulfate Synonym
- Dexium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.25 g/mol | CAS Common Chemistry |
| 230.254 g/mol | RDKit | |
| 232.263 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=S(=O)(O)C1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O5S.Ca/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=MVEKZZYTDBDHRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Name | Calcium dobesilate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| 94.83 Ų | RDKit | |
| LogP | -0.036300000000000054 | RDKit |
| -0.0363 | RDKit | |
| Molar Refractivity | 45.34020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.95618527200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 230.25 g/mol. Edit any field — others recompute live.
