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Sodium 2-Anthraquinonesulfonate
CAS: 131-08-8 | C14H8NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-08-8
Molecular Formula:
C14H8NaO5S
Molecular Mass:
311.27 g/mol
Names and Synonyms:
Sodium 2-Anthraquinonesulfonate
2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (1:1)
2-Anthraquinonesulfonic acid sodium salt
2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt
Anthraquinone-2-sulfonate sodium salt
Sodium 2-anthrachinonesulphonate
Sodium 2-anthraquinonesulfonate
Sodium 9,10-anthraquinone-2-sulfonate
Sodium β-anthraquinonesulfonate
2-Sulfoanthraquinone sodium salt
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.[Na]
InChI:
InChI=1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);
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 | 311.27 g/mol | CAS Common Chemistry |
| 310.99901363600003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_2-anthraquinonesulfonate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=XUINISXRACTVNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 9,10-anthraquinone-2-sulfonate | CAS Common Chemistry |
| Sodium 2-anthraquinonesulfonate | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.51 Ų | RDKit |
| LogP | 1.3279 | RDKit |
| Molar Refractivity | 75.31760000000003 | RDKit |
