p-sulfonatocalix[4]arene-(strapped-ethyleneglycol-substituted) | SBID = 1559 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 18.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H32O18S4----
M / g/mol: 880.888480000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(strapped-ethyleneglycol-substituted)
  • Preferred Abbreviation: sCx4-strappedCH2CH2O
  • IUPAC Name:
  • CAS:
  • CID: -617
  • InChiKey: HCERWCFJXPUQGC-UHFFFAOYSA-J
  • InChi: InChI=1S/C36H36O18S4/c37-55(38,39)29-13-21-9-22-14-30(56(40,41)42)19-27-12-28-20-32(58(46,47)48)16-24-10-23-15-31(57(43,44)45)18-26(35(23)53-7-3-50-4-8-54-36(24)28)11-25(17-29)33(21)51-5-1-49-2-6-52-34(22)27/h13-20H,1-12H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4
  • CanoSmiles: [O-]S(=O)(=O)c1cc2Cc3cc(cc4c3OCCOCCOc3c(C4)cc(cc3Cc3c4c(Cc(c1)c2OCCOCCO4)cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: O=[S-](C1=CC2=C(OCCOCCOC3=C(CC(C=C4S(=O)([O-])=O)=C5OCCOCCOC6=C(CC5=C4)C=C([S-](=O)(=O)=O)C=C6C7)C=C(S(=O)([O-])=O)C=C3C2)C7=C1)(=O)=O