1. Primary Information
| English name: | Calcium dobesilate monohydrate |
| CAS No.: | 117552-78-0 |
| Molecular formula: | C12H12CAO11S2 |
| Molecular weight: | 436.4 g/mol |
| SMILES: | C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.O.[Ca+2] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5g | 99%,一水合物 | 224 | RT | in stock | - |
| Kehua Intelligence | 25g | 99%,一水合物 | 832 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
calcium;2,5-dihydroxybenzenesulfonate;hydrate
4.2 InChI
InChI=1S/2C6H6O5S.Ca.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2
4.3 InChIKey
JMTQBGBMQZPWCS-UHFFFAOYSA-L
4.4 Canonical SMILES
C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.O.[Ca+2]
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
