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Molecule
Anthraquinone-2,6-Disulfonic Acid Disodium Salt
CAS: 853-68-9 · C14H8Na2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 853-68-9
- Molecular Formula
- C14H8Na2O8S2
- Molecular Mass
- 414.32 g/mol
Identifiers
CAS Registry Number
853-68-9
SMILES
O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc21.[Na].[Na]
InChI Key
YBCXDOQKQWMGBF-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O8S2.2Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;
Names and Synonyms
- Anthraquinone-2,6-Disulfonic Acid Disodium Salt Systematic Name
- 2,6-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (1:2) Synonym
- 2,6-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo-, disodium salt Synonym
- Sodium anthraquinone-2,6-disulfonate Synonym
- Disodium anthraquinone-2,6-disulfonate Synonym
- Anthraquinone-2,6-disulfonic acid disodium salt Synonym
- Disodium 9,10-anthraquinone-2,6-disulfonate Synonym
- AQS Synonym
- Disodium 9,10-dioxoanthracene-2,6-disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.32 g/mol | CAS Common Chemistry |
| 414.3240000000001 g/mol | RDKit | |
| 414.324 g/mol | RDKit | |
| 416.326 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C2=CC=C(C=C2C(=O)C3=CC=C(C=C13)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O8S2.2Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);; | CAS Common Chemistry |
| InChI Key | InChIKey=YBCXDOQKQWMGBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Anthraquinone-2,6-disulfonic acid disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.87999999999997 Ų | RDKit |
| 142.88 Ų | RDKit | |
| LogP | 0.19379999999999992 | RDKit |
| 0.1938 | RDKit | |
| Molar Refractivity | 90.88620000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 413.94559777599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 414.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8Na2O8S2.
