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

C₂₀H₁₃K₃O₁₁S₂CAS 62625-16-5610.73 g/mol

Open in Covalent MOL file

Alcohol Carboxylic 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 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 8

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+]

InChIKey

YEQHUSXDKBAFGF-UHFFFAOYSA-N

InChI

InChI=1S/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;

Weigh it out

Type any one amount. The others follow from the molar mass.

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 benzoate582-25-232 % similar Sodium picosulfate10040-45-632 % similar Sodium salicylate54-21-731 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook