4-Sulfocalix[6]arene Hydrate - ≥95%(HPLC) , CAS No.102088-39-1

CAS: 102088-39-1 Cat. No.: S161016 Molecular Weight: 1117.09（anhy） EC Number: 678-488-5 PubChem CID: 2724887

GRADE & PURITY ≥95%(HPLC)

Synonyms

4-Sulfocalix[6]arene Hydrate | DTXSID50369270 | 4-Sulphonic-calix[6]arene | FT-0619470 | Hexasulfo(hexahydroxy)calix[6]arene | SCHEMBL15397119 | 4-sulfonic calix[6]arene | 1(2),3(2),5(2),7(2),9(2),11(2)-Hexahydroxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododeca

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Sulfocalix[6]arene Hydrate | DTXSID50369270 | 4-Sulphonic-calix[6]arene | FT-0619470 | Hexasulfo(hexahydroxy)calix[6]arene | SCHEMBL15397119 | 4-sulfonic calix[6]arene | 1(2), 3(2), 5(2), 7(2), 9(2), 11(2)-Hexahydroxy-1, 3, 5, 7, 9, 11(1, 3)-hexabenzenacyclododeca

Specifications & Purity

≥95%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760934
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760934
• Canonical Smiles: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• IUPAC Name: 37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid
• InChIKey: BXOUPTJVBGEDIR-UHFFFAOYSA-N
• INCHI: 1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
• Isomeric SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• PubChem CID: 2724887
• Molecular Weight: 1117.09（anhy）
• Reaxy-Rn: 5231405

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

Chemical and Physical Properties

• Melt Point(°C): 246 °C
• Molecular Weight: 1117.100 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 6
• Exact Mass: 1115.99 Da
• Monoisotopic Mass: 1115.99 Da
• Topological Polar Surface Area: 498.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 2060.000
• 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. Haoren Zheng, Yulin Wu, Xin Liu, Pengzhu Gai, Dezhu Zhang, Yixing Wang, Kang Huang, Zhi Xu.  (2025)  Efficiently ion-selective polybenzimidazole membrane with precisely controlled channels and hydrogen-bond networks for flow batteries.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2025.124733]