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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
2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-, sodium salt (1:1)
Alizarine Red AS
Alizarine Red W
Alizarine Red S
Alizarine Red for Wool
Alizarine Red Indicator
Alizarine Red SW
Alizarine Red SZ
Alizarine Red WA
Alizarine Red WS
Alizarinsulfonate
Calcochrome Alizarine Red SC
Carnelio Rubine Lake
C.I. Mordant Red 3
Diamond Red W
Ext D and C Red No. 7
Fenakrom Red W
Mitsui Alizarine Red S
Oxanal Fast Red SW
Alizarin Red S
Sodium 3,4-dihydroxyanthraquinone-2-sulfonate
Sodium alizarin-3-sulfonate
Alizarine S
Sodium alizarinesulfonate
Alizarine Red A
Chrome Red Alizarine
Acid Red Alizarine
Alizarine Red S sodium salt
Sodium alizarinsulfonate
Mordant Red 3
Acid Mordant Red SW
Alizarin Red C
Mordant Scarlet S 80
Acid Mordant Red S 80
Mordant Red S 80
2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-, monosodium salt
2-Anthraquinonesulfonic acid, 3,4-dihydroxy-, sodium salt
C.I. 58005
Ahcoquinone Red S
Alizarin S
Alizarin Carmine
Alizarine Carmine
Alizarine Carmine Indicator
Alizarine S Extra Conc. A Export
Alizarine S Extra Pure A
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 0.7390999999999999 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 78.64720000000001 | RDKit |
