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p-Sulfonatocalix[6]arene | SBID = 857 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 86
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -6.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 24.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H30O24S6------
M / g/mol: 1111.0632
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, macrocycle, calixarene, sulfonatocalixarene
  • Name: p-Sulfonatocalix[6]arene
  • Preferred Abbreviation: sCx6
  • IUPAC Name:
  • CAS:
  • CID: -251
  • InChiKey: BXOUPTJVBGEDIR-UHFFFAOYSA-H
  • InChi: 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)/p-6
  • CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c5)S(=O)(=O)[O-])O)cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)S(=O)(=O)[O-])c7O)S(=O)(=O)[O-])c6O)S(=O)(=O)[O-])c5O)S(=O)(=O)[O-])c4O)S(=O)(=O)[O-])c3O)S(=O)(=O)[O-]