4-Sulfocalix[4]arene Hydrate - ≥94%(HPLC) , CAS No.112269-92-8

CAS: 112269-92-8 Cat. No.: S161017 Molecular Weight: 744.72(anhy) EC Number: 635-151-7

GRADE & PURITY ≥94%(HPLC)

Synonyms

BDBM50282167 | T3Y | DTXSID80940455 | Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid, 25,26,27,28-tetrahydroxy-, stereoisomer (9CI) | Tetrahydroxycalix[4]arenetetrasulfon

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Sulfocalix arene can be used as a reactant to form an inclusion complex with nedaplatin to increase its solubility, stability, and bioavailability for efficient drug delivery.It can also be used to prepare ruthenium nanoparticles embedded materials, which are used as efficient catalysts for the reduction of toxic ′brilliant yellow′ azo dye.

Specifications

Synonyms

BDBM50282167 | T3Y | DTXSID80940455 | Pentacyclo[19.3.1.13, 7.19, 13.115, 19]octacosa-1(25), 3, 5, 7(28), 9, 11, 13(27), 15, 17, 19(26), 21, 23-dodecaene-5, 11, 17, 23-tetrasulfonic acid, 25, 26, 27, 28-tetrahydroxy-, stereoisomer (9CI) | Tetrahydroxycalix[4]arenetetrasulfon

Specifications & Purity

≥94%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥94%(HPLC)

Names and Identifiers

• Pubchem Sid: 504759760
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759760
• Canonical Smiles: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
• IUPAC Name: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
• InChIKey: JFYBCAFLVNKHHG-UHFFFAOYSA-N
• INCHI: 1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
• Isomeric SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
• WGK Germany: 3
• Molecular Weight: 744.72(anhy)
• Reaxy-Rn: 5221495

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Arylsulfonic acids and derivatives
          • Level6 Arylsufonic acids
            • Level7 1-sulfo,2-unsubstituted aromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Arylsulfonic acids and derivatives - Arylsufonic acids
• Direct Parent: 1-sulfo,2-unsubstituted aromatic compounds
• Alternative Parents: Benzenoids Sulfonyls Organosulfonic acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-sulfo,2-unsubstituted aromatic compound - Benzenoid - Sulfonyl - Organosulfonic acid - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-sulfo,2-unsubstituted aromatic compounds. These are an arylsulfonic acid carrying the sulfonic acid group at the 1-position, and no substitute at the 2-position of the aromatic 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

Associated Targets(Human)

ING2 Tchem Inhibitor of growth protein 2 (1 Activities)

Discover Target: ING2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 744.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 4
• Exact Mass: 743.995 Da
• Monoisotopic Mass: 743.995 Da
• Topological Polar Surface Area: 332.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1310.000
• 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. Xiong Lihao, Tong Yuqi, Song Jiayi, Chen Sihan, Liu Yu, Liu Jinquan, Li Le, Zhen Deshuai.  (2025)  Smartphone-assisted fluorescence/colorimetric dual-mode sensing strategy for uranium ion detection using cerium-sulfonyl calix[4]arene.  MICROCHIMICA ACTA,  192  (3): (1-14).  [PMID:39946020] [10.1007/s00604-025-07023-1]

2. Yijie Wang, Yue Huang, Yan Zhang, Henan Wang.  (2024)  Ultrasensitive detection of staphylococcal enterotoxin B using electrochemical nanoprobe based on AgNPs@para-sulfonatocalix[4]arene-functionalized MXene.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2024.137126]

3. Lorena Cristina de Andrade Leles, Gabriel Abranches Dias Castro, Jaderson Lopes Milagres, Juliana Ribeiro Paes, Leonarde Nascimento Rodrigues, Ricardo de Carvalho Bittencourt, Marcelo Moreira da Costa, Sergio Antonio Fernandes.  (2025)  Green Synthesis of Furfural and Hydroxymethylfurfural from Various Substrates Using SupraDES under Microwave Irradiation: Techno-Economic Evaluation.  ACS Omega,      [PMID:40547673] [10.1021/acsomega.5c01297]