chempirical

Rose bengal

C20H2Cl4I4K2O5CAS 11121-48-51049.85 g/mol

Open in Covalent MOL file
OOIO−IIIClClClClOO−K+K+
Aryl halideCarboxylic acid

Properties

Molecular formula
C20H2Cl4I4K2O5
Molar mass
1049.85 g/mol
Exact mass
1047.4109 Da
logP
1.04Crippen estimate
Polar surface area
93.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Identifiers

CAS number
11121-48-5
SMILES
C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]
InChIKey
AZJPTIGZZTZIDR-UHFFFAOYSA-L
InChI
InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2

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Names and synonyms

4 names
  • Bengal rose
  • Rose bengale
  • HFinCl4I4
  • RB 1017

Work with Rose bengal

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

Erythrosine sodium568-63-861 % similar Rose bengal sodium salt632-69-930 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook