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
BrO−BrBrHOBrOSOONa+
Aryl halidePhenolSulfonate 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 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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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