Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, sodium salt (1:1)

C₁₉H₉Br₄NaO₅SCAS 62625-28-9691.94 g/mol

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Aryl halide Phenol Sulfonate ester

Properties

Molecular formula: C₁₉H₉Br₄NaO₅S
Molar mass: 691.94 g/mol
Exact mass: 687.6802 Da
logP: 5.78Crippen estimate
Polar surface area: 83.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Identifiers

CAS number

62625-28-9

SMILES

[O-]c1c(Br)cc(C2(c3cc(Br)c(O)c(Br)c3)c3ccccc3OS2(=O)=O)cc1Br.[Na+]

InChIKey

LWCORDLDRJTFKJ-UHFFFAOYSA-N

InChI

InChI=1S/C19H10Br4O5S.Na/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)28-29(19,26)27;/h1-8,24-25H;

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Names and synonyms

3 names

Phenol, 4,4′-(3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide, monosodium salt
Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, monosodium salt
3H-1,2-Benzoxathiole, phenol deriv.

Work with Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, sodium salt (1:1)

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

Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, sodium salt (1:1)62625-32-568 % similar Bromocresol purple sodium62625-30-348 % similar Bromophenol blue115-39-944 % similar Tetrabromophenolphthalein76-62-041 % similar Bromocresol purple115-40-238 % similar Bromochlorophenol blue2553-71-138 % similar Eosin Y17372-87-136 % similar Bromophenol red2800-80-835 % similar

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

Same formula

Bromophenol blue sodium salt33551-92-7

Elsewhere

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