Phenolphthalein Disulfate Potassium Salt Hydrate - ≥97%(T) , CAS No.62625-16-5

CAS: 62625-16-5 Cat. No.: P160339 Molecular Weight: 610.73 PubChem CID: 112881

GRADE & PURITY ≥97%(T)

Synonyms

Tripotassium 2-(hydroxybis(4-(sulphonatooxy)phenyl)methyl)benzoate | Benzoic acid, 2-(hydroxybis(4-(sulfooxy)phenyl)methyl)-, tripotassium salt | Phenolphthalein disulfate tripotassium salt hydrate | Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Tripotassium 2-(hydroxybis(4-(sulphonatooxy)phenyl)methyl)benzoate | Benzoic acid, 2-(hydroxybis(4-(sulfooxy)phenyl)methyl)-, tripotassium salt | Phenolphthalein disulfate tripotassium salt hydrate | Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 488187487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187487
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)[O-])C(C2=CC=C(C=C2)OS(=O)(=O)[O-])(C3=CC=C(C=C3)OS(=O)(=O)[O-])O.[K+].[K+].[K+]
• IUPAC Name: tripotassium;2-[hydroxy-bis(4-sulfonatooxyphenyl)methyl]benzoate
• InChIKey: PLHSVCWOEHYSHO-UHFFFAOYSA-K
• 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);;;/q;3*+1/p-3
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)[O-])C(C2=CC=C(C=C2)OS(=O)(=O)[O-])(C3=CC=C(C=C3)OS(=O)(=O)[O-])O.[K+].[K+].[K+]
• PubChem CID: 112881
• Molecular Weight: 610.73
• Reaxy-Rn: 10138462

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Phenylsulfates Benzoic acids Phenoxy compounds Benzoyl derivatives Sulfuric acid monoesters Tertiary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic potassium salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenyl compound - Phenylsulfate - Arylsulfate - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Sulfuric acid ester - Sulfate-ester - Sulfuric acid monoester - Monocyclic benzene moiety - Tertiary alcohol - Organic sulfuric acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic potassium salt - Organic salt - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 610.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 609.881 Da
• Monoisotopic Mass: 609.881 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 788.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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