Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3)

C20H13K3O11S2CAS 62625-16-5610.73 g/mol

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O−OHOOSO−OOOSO−OOK+K+K+
AlcoholCarboxylic acid

Properties

Molecular formula
C20H13K3O11S2
Molar mass
610.73 g/mol
Exact mass
609.8810 Da
logP
0.89Crippen estimate
Polar surface area
184.7 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
8

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
62625-16-5
SMILES
[O-]C(=O)c1ccccc1C(O)(c1ccc(OS([O-])(=O)=O)cc1)c1ccc(OS([O-])(=O)=O)cc1.[K+].[K+].[K+]
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

1 names
  • Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, tripotassium salt

Work with Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3)

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

Potassium phthalate29801-94-339 % similar Potassium salicylate578-36-939 % similar Potassium hydrogen phthalate877-24-739 % similar Potassium p-nitrophenyl sulfate6217-68-138 % similar Indol-3-yl potassium sulfate2642-37-734 % similar Potassium methoxysalicylate152312-71-534 % similar Potassium benzoate582-25-232 % similar Sodium picosulfate10040-45-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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