chempirical

Pigment yellow 191

C17H13CaClN4O7S2CAS 129423-54-7524.96 g/mol

Open in Covalent MOL file
NNSO−OOONNClSO−OOCa2+
AmideAryl halideAzoHydrazoneLactamSulfonic acid

Properties

Molecular formula
C17H13CaClN4O7S2
Molar mass
524.96 g/mol
Exact mass
523.9540 Da
logP
2.64Crippen estimate
Polar surface area
166.1 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
5

Identifiers

CAS number
129423-54-7
SMILES
CC1=NN(c2cccc(S([O-])(=O)=O)c2)C(=O)C1N=Nc1cc(Cl)c(C)cc1S([O-])(=O)=O.[Ca+2]
InChIKey
RYPCWUSNYYUKLG-UHFFFAOYSA-N
InChI
InChI=1S/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);

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Names and synonyms

9 names
  • Benzenesulfonic acid, 4-chloro-2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-5-methyl-, calcium salt (1:1)
  • Benzenesulfonic acid, 4-chloro-2-[[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]-5-methyl-, calcium salt (1:1)
  • C.I. 18795
  • C.I. Pigment yellow 191
  • PV fast yellow HGR
  • Yellow HGR
  • PY 191
  • PV fast yellow H 2GR
  • Yellow H 2GR

Work with Pigment yellow 191

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Yellow 2G6359-98-455 % similar Acid yellow 116359-82-651 % similar Pigment orange 133520-72-749 % similar Pigment orange 3415793-73-446 % similar Reactive yellow 250662-99-245 % similar Pigment red 48:27023-61-243 % similar Sudan yellow 3G4314-14-142 % similar Pigment red 52:117852-99-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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