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Substance Name: Benzoic acid, 3-((4-hydroxy-3-sulfophenyl)(4-oxo-3-sulfo-2,5-cyclohexadien-1-ylidene)methyl)-, calcium salt (1:1)
RN: 63494-80-4
InChIKey: BEORDIWGKSLKRP-OKOHOLKASA-L

Molecular Formula

  • C20-H14-O10-S2.Ca

Molecular Weight

  • 516.515
 
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Names and Synonyms

Synonym

  • EINECS 264-272-4

Systematic Names

  • Benzoic acid, 3-((4-hydroxy-3-sulfophenyl)(4-oxo-3-sulfo-2,5-cyclohexadien-1-ylidene)methyl)-, calcium salt (1:1)
  • Calcium hydrogen 3-((4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl)benzoate

Registry Numbers

CAS Registry Number

  • 63494-80-4

System Generated Number

  • 0063494804

Molecular Formulas

Molecular Formula

  • C20-H14-O10-S2.Ca

Molecular Formula Fragments

  • C20-H14-O10-S2
  • Ca
  • COMPONENT

Structure Descriptors

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

Smiles

C1(=O)C(S(=O)(=O)[O-])=C\C(=C(\c2cc(C(O)=O)ccc2)c2cc(S(=O)(=O)[O-])c(O)cc2)C=C1.[Ca+2]