p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted) | SBID = 1567 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 4.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 18.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H36O18S4----
M / g/mol: 884.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted)
  • Preferred Abbreviation: sCX4-di(C2OC2)
  • IUPAC Name:
  • CAS:
  • CID: -622
  • InChiKey: DVAFRHSQVITIGE-UHFFFAOYSA-N
  • InChi: InChI=1S/C36H40O18S4/c1-3-51-5-7-53-35-25-9-21-13-29(55(39,40)41)15-23(33(21)37)11-27-19-32(58(48,49)50)20-28(36(27)54-8-6-52-4-2)12-24-16-30(56(42,43)44)14-22(34(24)38)10-26(35)18-31(17-25)57(45,46)47/h13-20,37-38H,3-12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
  • CanoSmiles: CCOCCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3OCCOCC)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(C4)=CC(S(=O)([O-])=O)=C3)=CC(S(=O)([O-])=O)=C2)OCCOCC)C=C(S(=O)([O-])=O)C=C1CC5=C(OCCOCC)C4=CC(S(=O)([O-])=O)=C5