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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.

External Resources

All Properties

Comprehensive physical and chemical properties

Category Property Value Source
Physical Properties molecular_mass 343.27 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Alizarin_Red_S Legacy Database
cas-canonical-smile [Na].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)O 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); Legacy Database
cas-inchi-key InChIKey=NHIXKRXOVDQZPZ-UHFFFAOYSA-N Legacy Database
cas-melting-point 283 °C @ Solvent: Ethanol Legacy Database
cas-name Alizarin Red S Legacy Database
wikipedia-name Alizarin Red S Legacy Database
LogP 0.7390999999999999 RDKit
Molecular Molecular Weight 343.26800000000003 g/mol RDKit
Exact Exact Molecular Weight 342.988842876 g/mol RDKit
Heavy Heavy Atom Count 23 count RDKit
Hydrogen Hydrogen Bond Acceptors 6 count RDKit
Hydrogen Bond Donors 3 count RDKit
Rotatable Rotatable Bonds 1 count RDKit
Aromatic Aromatic Ring Count 2 count RDKit
Topological Topological Polar Surface Area 128.97 Ų RDKit
Molar Molar Refractivity 78.64720000000001 RDKit

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