Calcium Hydrogen 3-[(4-Hydroxy-3-Sulphonatophenyl)(4-Oxo-3-Sulphonato-2,5-Cyclohexadien-1-Ylidene)Methyl]Benzoate
[CAS# 63494-80-4]

Identification

• Name: Calcium Hydrogen 3-[(4-Hydroxy-3-Sulphonatophenyl)(4-Oxo-3-Sulphonato-2,5-Cyclohexadien-1-Ylidene)Methyl]Benzoate
• Synonyms: Calcium 5-[(Z)-(3-Carboxyphenyl)-(4-Oxo-3-Sulfonato-1-Cyclohexa-2,5-Dienylidene)Methyl]-2-Hydroxy-Benzenesulfonate; Calcium 5-[(Z)-(3-Carboxyphenyl)-(4-Keto-3-Sulfonato-1-Cyclohexa-2,5-Dienylidene)Methyl]-2-Hydroxy-Benzenesulfonate; Benzoic Acid, 3-((4-Hydroxy-3-Sulfophenyl)(4-Oxo-3-Sulfo-2,5-Cyclohexadien-1-Ylidene)Methyl)-, Calcium Salt (1:1)
• Molecular Formula: C₂₀H₁₂CaO₁₀S₂
• Molecular Weight: 516.51
• CAS Registry Number: 63494-80-4
• EINECS: 264-272-4
• SMILES: C1=C([S]([O-])(=O)=O)C(=CC=C1\C(=C2/C=C([S]([O-])(=O)=O)C(=O)C=C2)C3=CC=CC(=C3)C(=O)O)O.[Ca++]
• InChI: 1S/C20H14O10S2.Ca/c21-15-6-4-12(9-17(15)31(25,26)27)19(11-2-1-3-14(8-11)20(23)24)13-5-7-16(22)18(10-13)32(28,29)30;/h1-10,21H,(H,23,24)(H,25,26,27)(H,28,29,30);/q;+2/p-2/b19-13-
• InChIKey: BEORDIWGKSLKRP-OKOHOLKASA-L