Sodium Anthraquinone-2-sulfonate - ≥98% , CAS No.131-08-8

CAS: 131-08-8 Cat. No.: S161129 Molecular Weight: 310.26 Beilstein Registry Number: 3580452 EC Number: 205-009-5

GRADE & PURITY ≥98%

Synonyms

EINECS 205-009-5 | 9,10-Anthraquinone-2-sodium sulfonate | DTXCID2024535 | DTXSID4044535 | W-108339 | Anthraquinone-2-sodium sulfonate | MFCD00001229 | A0508 | UNII-511H72SDVX | 2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt | NSC-215188

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 205-009-5 | 9, 10-Anthraquinone-2-sodium sulfonate | DTXCID2024535 | DTXSID4044535 | W-108339 | Anthraquinone-2-sodium sulfonate | MFCD00001229 | A0508 | UNII-511H72SDVX | 2-Anthracenesulfonic acid, 9, 10-dihydro-9, 10-dioxo-, sodium salt | NSC-215188

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200372
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200372
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;9,10-dioxoanthracene-2-sulfonate
• InChIKey: GGCZERPQGJTIQP-UHFFFAOYSA-M
• INCHI: 1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• RTECS: CB1095550
• Alternate CAS: 153277-35-1
• Molecular Weight: 310.26
• Beilstein: 3580452
• Reaxy-Rn: 3580452

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 Sulfonyls Organosulfonic acids Organic sodium salts 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 - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Organic alkali metal salt - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic salt - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): >320°C
• Molecular Weight: 310.260 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 309.991 Da
• Monoisotopic Mass: 309.991 Da
• Topological Polar Surface Area: 99.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 538.000
• 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: 2

XLogP3

References

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