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Alizarin Red S
CAS: 130-22-3 | C14H8NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130-22-3
- Molecular Formula
- C14H8NaO7S
- Molecular Mass
- 343.27 g/mol
Identifiers
CAS Registry Number
130-22-3
SMILES
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O.[Na]
InChI Key
NHIXKRXOVDQZPZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);
Names and Synonyms
- Alizarin Red S Synonym
- 2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-, sodium salt (1:1) Synonym
- Alizarine Red AS Synonym
- Alizarine Red W Synonym
- Alizarine Red S Synonym
- Alizarine Red for Wool Synonym
- Alizarine Red Indicator Synonym
- Alizarine Red SW Synonym
- Alizarine Red SZ Synonym
- Alizarine Red WA Synonym
- Alizarine Red WS Synonym
- Alizarinsulfonate Synonym
- Calcochrome Alizarine Red SC Synonym
- Carnelio Rubine Lake Synonym
- C.I. Mordant Red 3 Synonym
- Diamond Red W Synonym
- Ext D and C Red No. 7 Synonym
- Fenakrom Red W Synonym
- Mitsui Alizarine Red S Synonym
- Oxanal Fast Red SW Synonym
- Alizarin Red S Synonym
- Sodium 3,4-dihydroxyanthraquinone-2-sulfonate Synonym
- Sodium alizarin-3-sulfonate Synonym
- Alizarine S Synonym
- Sodium alizarinesulfonate Synonym
- Alizarine Red A Synonym
- Chrome Red Alizarine Synonym
- Acid Red Alizarine Synonym
- Alizarine Red S sodium salt Synonym
- Sodium alizarinsulfonate Synonym
- Mordant Red 3 Synonym
- Acid Mordant Red SW Synonym
- Alizarin Red C Synonym
- Mordant Scarlet S 80 Synonym
- Acid Mordant Red S 80 Synonym
- Mordant Red S 80 Synonym
- 2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-, monosodium salt Synonym
- 2-Anthraquinonesulfonic acid, 3,4-dihydroxy-, sodium salt Synonym
- C.I. 58005 Synonym
- Ahcoquinone Red S Synonym
- Alizarin S Synonym
- Alizarin Carmine Synonym
- Alizarine Carmine Synonym
- Alizarine Carmine Indicator Synonym
- Alizarine S Extra Conc. A Export Synonym
- Alizarine S Extra Pure A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.27 g/mol | CAS Common Chemistry |
| 343.26800000000003 g/mol | RDKit | |
| 343.268 g/mol | RDKit | |
| 344.269 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alizarin_Red_S | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21); | CAS Common Chemistry |
| InChI Key | InChIKey=NHIXKRXOVDQZPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Alizarin Red S | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 0.7390999999999999 | RDKit |
| 0.7391 | RDKit | |
| Molar Refractivity | 78.64720000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 342.988842876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
