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

C₂₁H₁₃Br₄NaO₅SCAS 62625-32-5720.00 g/mol

Open in Covalent MOL file

Aryl halide Phenol Sulfonate ester

Properties

Molecular formula: C₂₁H₁₃Br₄NaO₅S
Molar mass: 720.00 g/mol
Exact mass: 715.7115 Da
logP: 6.40Crippen estimate
Polar surface area: 83.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Identifiers

CAS number

62625-32-5

SMILES

Cc1c(Br)c([O-])c(Br)cc1C1(c2cc(Br)c(O)c(Br)c2C)c2ccccc2OS1(=O)=O.[Na+]

InChIKey

OLIIKGZXWGINEQ-UHFFFAOYSA-N

InChI

InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)30-31(21,28)29;/h3-8,26-27H,1-2H3;

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Names and synonyms

3 names

Phenol, 4,4′-(3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide, monosodium salt
Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, 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-3-methyl-, 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-, sodium salt (1:1)62625-28-968 % similar Bromocresol green76-60-848 % similar Bromthymol blue sodium34722-90-247 % similar Bromophenol blue sodium salt33551-92-744 % similar Bromocresol purple sodium62625-30-344 % similar Eosin Y17372-87-138 % similar Bromothymol blue76-59-537 % similar 2,4,6-Tribromo-3-methylphenol4619-74-336 % similar

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

Elsewhere

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