Bis(3-amino-4-hydroxyphenyl) Sulfone - ≥98%(HPLC) , CAS No.7545-50-8

CAS: 7545-50-8 Cat. No.: B136031 Molecular Weight: 280.3 Beilstein Registry Number: 13(4)2561 EC Number: 231-428-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

MFCD00025181 | Phenol, 4,4'-sulfonylbis[2-amino- | NCGC00245961-01 | CBDivE_002025 | MLS000673851 | Acid Green Pure V | SY055412 | HMS2774C03 | Cambridge id 5105145 | NSC-155173 | SMR000315092 | 3-Amino-?4-?hydroxyphenyl Sulfone | 4,4'-Sulphonylbis(2-amin

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00025181 | Phenol, 4, 4'-sulfonylbis[2-amino- | NCGC00245961-01 | CBDivE_002025 | MLS000673851 | Acid Green Pure V | SY055412 | HMS2774C03 | Cambridge id 5105145 | NSC-155173 | SMR000315092 | 3-Amino-?4-?hydroxyphenyl Sulfone | 4, 4'-Sulphonylbis(2-amin

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186038
• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)O)N)N)O
• IUPAC Name: 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol
• InChIKey: KECOIASOKMSRFT-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2
• Isomeric SMILES: C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)O)N)N)O
• Molecular Weight: 280.3
• Beilstein: 13(4)2561
• Reaxy-Rn: 2750060
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2750060&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: o-Aminophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Sulfones Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Aminophenol - O-aminophenol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Sulfone - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

Associated Targets(Human)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Large T antigen (1457 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in methanol
• Melt Point(°C): 231°C
• Molecular Weight: 280.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 280.052 Da
• Monoisotopic Mass: 280.052 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 376.000
• 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. Chengbao Geng, Pei Huang, Fangbo Zhao, Hongxing Dong, Hongyan Niu, Yue Zhou, Jun Shen, Jiaming Zhang.  (2021)  Enhancing the long-term separation stability of TFC membrane by the covalent bond between synthetic amino-substituted polyethersulfone substrate and polyamide layer.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2021.119637]