Tracid Brilliant Red B - ≥95% , CAS No.6416-66-6

CAS: 6416-66-6 Cat. No.: T770703 Molecular Weight: 748.11 EC Number: 229-129-2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C(=C3O)N=NC4=C(C=CC(=C4)Cl)OC5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]
• InChIKey: XDBZPHDFHYZHNG-UHFFFAOYSA-L
• INCHI: 1S/C29H22ClN3O10S3.2Na/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20;;/h2-16,33-34H,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C(=C3O)N=NC4=C(C=CC(=C4)Cl)OC5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]
• Molecular Weight: 748.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Diphenylethers Diarylethers P-toluenesulfonamides Sulfanilides Benzenesulfonamides 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenol ethers Phenoxy compounds Phenoxides Chlorobenzenes Aryl chlorides Organosulfonamides Aminosulfonyl compounds Organosulfonic acids Azo compounds Organic metal halides Propargyl-type 1,3-dipolar organic compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - Diphenylether - P-toluenesulfonamide - Diaryl ether - Sulfanilide - Benzenesulfonamide - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenol ether - Phenoxy compound - Halobenzene - Phenoxide - Toluene - Chlorobenzene - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Aryl chloride - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Azo compound - Organic metal halide - Ether - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene 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

Chemical and Physical Properties

• Molecular Weight: 748.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 746.979 Da
• Monoisotopic Mass: 746.979 Da
• Topological Polar Surface Area: 240.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1360.000
• 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

XLogP3