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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 Weight:
343.26800000000003 g/mol
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
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O.[Na]
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);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 343.26800000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 342.988842876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 128.97 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7390999999999999 | RDKit |
| molecular_mass | 343.27 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Alizarin_Red_S None | Legacy Database |
| cas-canonical-smile | [Na].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)O None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=NHIXKRXOVDQZPZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 283 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | Alizarin Red S None | Legacy Database |
| wikipedia-name | Alizarin Red S None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 78.64720000000001 | RDKit |