Acid Red 111 - ≥95% , CAS No.6358-57-2

CAS: 6358-57-2 Cat. No.: A981082 EC Number: 228-779-4 PubChem CID: 22831

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+]
• IUPAC Name: disodium;4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
• InChIKey: YFSRRLXAGNGNNQ-UHFFFAOYSA-L
• INCHI: 1S/C37H30N4O10S3.2Na/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+]
• Alternate CAS: 6358-57-2
• PubChem CID: 22831

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzidines
• Alternative Parents: 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives Azobenzenes p-Methylbenzenesulfonates Benzenesulfonate esters Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Phenoxides Organosulfonic acid esters Organosulfonic acids Sulfonyls Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Azobenzene - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - Naphthalene sulfonate - Benzidine - P-methylbenzenesulfonate - Benzenesulfonate ester - Benzenesulfonate - Tosyl compound - Naphthalene - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Phenoxy compound - Toluene - Phenoxide - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.
• 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: 830.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 830.076 Da
• Monoisotopic Mass: 830.076 Da
• Topological Polar Surface Area: 253.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1620.000
• 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: 3

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