chempirical

Tetrabromophenol blue

C19H6Br8O5SCAS 4430-25-5985.54 g/mol

Open in Covalent MOL file
OSOOBrHOBrBrHOBrBrBrBrBr
Aryl halidePhenolSulfonate ester

Properties

Molecular formula
C19H6Br8O5S
Molar mass
985.54 g/mol
Exact mass
977.3403 Da
logP
9.21Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
4430-25-5
SMILES
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIKey
QPMIVFWZGPTDPN-UHFFFAOYSA-N
InChI
InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H

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Names and synonyms

6 names
  • Phenol, 4,4′-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
  • Phenol, 4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide
  • 3H-2,1-Benzoxathiole, phenol deriv.
  • 4,4′-(4,5,6,7-Tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol]
  • Tetrabromphenol blue
  • NSC 11236

Work with Tetrabromophenol 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 blue115-39-954 % similar Bromophenol blue sodium salt33551-92-745 % similar Bromocresol purple115-40-245 % similar Bromochlorophenol blue2553-71-145 % similar Bromocresol green76-60-843 % similar Bromophenol red2800-80-840 % similar Bromopyrogallol red16574-43-940 % similar Tetrabromobisphenol S39635-79-539 % similar

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

Elsewhere

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