Pyrogallol Red - ≥95% , CAS No.32638-88-3

CAS: 32638-88-3 Cat. No.: P169580 Formula: C₁₉H₁₂O₈S Molecular Weight: 400.36 Beilstein Registry Number: 19407 EC Number: 251-134-3 PubChem CID: 94437

GRADE & PURITY ≥95%

Synonyms

3',4',5',6'-tetrahydroxyspiro[2,1-benzoxathiole-3,9'-xanthene]-1,1-dione | 3',4',5',6'-Tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9'-xanthene]1,1-dioxide | EINECS 251-134-3 | PYROGALLOLRED | Pyrogallolsulfonephthalein | 1,1-dioxospiro[2,1lambda6-benzoxath

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3',4',5',6'-tetrahydroxyspiro[2,1-benzoxathiole-3,9'-xanthene]-1,1-dione | 3',4',5',6'-Tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9'-xanthene]1,1-dioxide | EINECS 251-134-3 | PYROGALLOLRED | Pyrogallolsulfonephthalein | 1,1-dioxospiro[2,1lambda6-benzoxath

Specifications & Purity

≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

504756220

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756220

Canonical Smiles

C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O

IUPAC Name

1,1-dioxospiro[2,1λ6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol

InChIKey

KUQNCHZOCSYKOR-UHFFFAOYSA-N

INCHI

1S/C19H12O8S/c20-12-7-5-10-17(15(12)22)26-18-11(6-8-13(21)16(18)23)19(10)9-3-1-2-4-14(9)28(24,25)27-19/h1-8,20-23H

Isomeric SMILES

C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O

PubChem CID

94437

Molecular Weight

400.36

Beilstein

19407

Reaxy-Rn

363738

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Benzoxathioles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Benzoxathiole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Oxacycle - Polyol - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, ammonium hydroxide (10 mg/ml), and ethanol.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): ≥300 °C
• Molecular Weight: 400.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 400.025 Da
• Monoisotopic Mass: 400.025 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 690.000
• 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: 1