p-sulfonatocalix[4]arene-(methylphenyl-substituted) | SBID = 1175 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -3.0
Number of H-Bond Donors: 7.0
Number of H-Bond Acceptors: 13.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H27O13S3---
M / g/mol: 751.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(methylphenyl-substituted)
  • Preferred Abbreviation: sCx4-PhMe
  • IUPAC Name:
  • CAS:
  • CID: -373
  • InChiKey: QHFLAPBAXWBZDU-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H30O13S3/c1-18-2-4-19(5-3-18)20-6-21-8-23-12-29(49(40,41)42)14-25(33(23)37)10-27-16-31(51(46,47)48)17-28(35(27)39)11-26-15-30(50(43,44)45)13-24(34(26)38)9-22(7-20)32(21)36/h2-7,12-17,36-39H,8-11H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)
  • CanoSmiles: Cc1ccc(cc1)c1cc2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C(C4)=CC(C5=CC=C(C)C=C5)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O