Back to Search
Molecule
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
Identifiers
CAS Registry Number
131-08-8
SMILES
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.[Na]
InChI Key
XUINISXRACTVNW-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium 2-Anthraquinonesulfonate Common Name
- 2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (1:1) Synonym
- 2-Anthraquinonesulfonic acid sodium salt Synonym
- 2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt Synonym
- Anthraquinone-2-sulfonate sodium salt Synonym
- Sodium 2-anthrachinonesulphonate Synonym
- Sodium 2-anthraquinonesulfonate Synonym
- Sodium 9,10-anthraquinone-2-sulfonate Synonym
- Sodium β-anthraquinonesulfonate Synonym
- 2-Sulfoanthraquinone sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.27 g/mol | CAS Common Chemistry |
| 312.271 g/mol | chempirical lib | |
| 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 310.99901363600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 311.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8NaO5S.
