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Substance Name: Benzenesulfonic acid, 3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-5-(2-(4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl)diazenyl)-4-methyl-, sodium salt (1:2)
RN: 72138-93-3
InChIKey: IJCMZANLDDGSKI-NTDCDQSISA-L

Molecular Formula

  • C21-H16-Cl-F2-N7-O7-S2.2Na

Molecular Weight

  • 659.9446
 
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Names and Synonyms

  • Benzenesulfonic acid, 3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-5-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl)azo)-4-methyl-, disodium salt
  • Benzenesulfonic acid, 3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-5-(2-(4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl)diazenyl)-4-methyl-, sodium salt (1:2)

Registry Numbers

CAS Registry Number

  • 72138-93-3

System Generated Number

  • 0072138933

Molecular Formulas

Molecular Formula

  • C21-H16-Cl-F2-N7-O7-S2.2Na

Molecular Formula Fragments

  • C21-H16-Cl-F2-N7-O7-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H16ClF2N7O7S2.2Na/c1-9-14(25-19-16(22)18(23)26-21(24)27-19)7-13(40(36,37)38)8-15(9)28-29-17-10(2)30-31(20(17)32)11-3-5-12(6-4-11)39(33,34)35;;/h3-8,17H,1-2H3,(H,25,26,27)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b29-28+;;

InChIKey

IJCMZANLDDGSKI-NTDCDQSISA-L

Smiles

Cc1c(cc(cc1/N=N/C2C(=NN(C2=O)c3ccc(cc3)S(=O)(=O)[O-])C)S(=O)(=O)[O-])Nc4c(c(nc(n4)F)F)Cl.[Na+].[Na+]