chempirical

Iodophenol blue

C19H10I4O5SCAS 4430-24-4857.96 g/mol

Open in Covalent MOL file
OSOOIOHIIHOI
Aryl halidePhenolSulfonate ester

Properties

Molecular formula
C19H10I4O5S
Molar mass
857.96 g/mol
Exact mass
857.6428 Da
logP
5.53Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
4430-24-4
SMILES
O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
InChIKey
RXNYILISXGUYFG-UHFFFAOYSA-N
InChI
InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

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Names and synonyms

5 names
  • Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-diiodo-
  • Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-diiodo-, S,S-dioxide
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-diiodophenol]
  • NSC 36792

Work with Iodophenol blue

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

Bromophenol blue115-39-967 % similar Bromocresol purple115-40-263 % similar Phenol red143-74-860 % similar Bromochlorophenol blue2553-71-159 % similar Pyrocatechol violet115-41-359 % similar Cresol red1733-12-657 % similar Bromophenol blue sodium salt33551-92-756 % similar Bromophenol red2800-80-854 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook