Stk367381 - ≥95% , CAS No.56670-83-8

CAS: 56670-83-8 Cat. No.: S1041377 Molecular Weight: 304.280

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)S(=O)(=O)O)O
• IUPAC Name: 1-hydroxy-9,10-dioxoanthracene-2-sulfonic acid
• InChIKey: OAJSTIHCWHYVKO-UHFFFAOYSA-N
• INCHI: 1S/C14H8O6S/c15-12-7-3-1-2-4-8(7)13(16)11-9(12)5-6-10(14(11)17)21(18,19)20/h1-6,17H,(H,18,19,20)
• Molecular Weight: 304.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous acid - Ketone - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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: 304.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 304.004 Da
• Monoisotopic Mass: 304.004 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 563.000
• 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