Pyrocatecholsulfonephthalein , CAS No.5387296

CAS: 5387296 Cat. No.: P929286 Formula: C₁₉H₁₄O₇S Molecular Weight: 386.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C1=CC=C(C(=C1)/C(=C/2\C=CC(=O)C(=C2)O)/C3=CC(=C(C=C3)O)O)S(=O)(=O)O

IUPAC Name

2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

InChIKey

HGPSVOAVAYJEIJ-XDHOZWIPSA-N

INCHI

1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,20,22-23H,(H,24,25,26)/b19-12+

Molecular Weight

386.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds P-quinomethanes Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Catechol - P-quinomethane - Quinomethane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Cyclic ketone - Enol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organosulfur compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 386.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 386.046 Da
• Monoisotopic Mass: 386.046 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 787.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1