p-Sulfonatocalix[4]arene | SBID = 1654 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 260
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C28H20O16S4----
M / g/mol: 740.7088
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-Sulfonatocalix[4]arene
  • Preferred Abbreviation: sCx4
  • IUPAC Name:
  • CAS:
  • CID: -649
  • InChiKey: JFYBCAFLVNKHHG-UHFFFAOYSA-J
  • InChi: 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)/p-4
  • CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])O)c3O)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)O)C=C(S(=O)([O-])=O)C=C1CC5=C(O)C4=CC(S(=O)([O-])=O)=C5