Bis[4-(4-aminophenoxy)phenyl] Sulfone - ≥98%(HPLC) , CAS No.13080-89-2

CAS: 13080-89-2 Cat. No.: B152518 Molecular Weight: 432.49 EC Number: 235-986-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

BAPS | 4,4'-Sulfonylbis(p-phenoxyaniline)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BAPS | 4, 4'-Sulfonylbis(p-phenoxyaniline)

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488182975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182975
• Canonical Smiles: C1=CC(=CC=C1N)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)N
• IUPAC Name: 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline
• InChIKey: UTDAGHZGKXPRQI-UHFFFAOYSA-N
• INCHI: 1S/C24H20N2O4S/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20/h1-16H,25-26H2
• Isomeric SMILES: C1=CC(=CC=C1N)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)N
• RTECS: BY8955000
• Molecular Weight: 432.49
• Reaxy-Rn: 2186439
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2186439&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aniline and substituted anilines Sulfones Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Sulfone - Sulfonyl - Ether - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

• Solubility: Soluble in Acetone
• Melt Point(°C): 194-197℃
• Molecular Weight: 432.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 432.114 Da
• Monoisotopic Mass: 432.114 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 585.000
• 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

References

1. Jinpeng Luo, Hui Tong, Song Mo, Fei Zhou, Song Zuo, Chuanqiang Yin, Ju Xu, Xiaomin Li.  (2023)  Integrated exploration of experimentation and molecular simulation in ester-containing polyimide dielectrics.  RSC Advances,  13  (2): (963-972).  [PMID:36686917] [10.1039/D2RA06376J]