p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-substituted) | SBID = 1177 | 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: 15.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H29O15S3---
M / g/mol: 797.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-substituted)
  • Preferred Abbreviation: sCx4-Ph-2,3-diOMe
  • IUPAC Name:
  • CAS:
  • CID: -375
  • InChiKey: GUJZLLJQAGDUHY-UHFFFAOYSA-N
  • InChi: InChI=1S/C36H32O15S3/c1-50-31-5-3-4-30(36(31)51-2)18-6-19-8-21-12-27(52(41,42)43)14-23(33(21)38)10-25-16-29(54(47,48)49)17-26(35(25)40)11-24-15-28(53(44,45)46)13-22(34(24)39)9-20(7-18)32(19)37/h3-7,12-17,37-40H,8-11H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
  • CanoSmiles: COc1cccc(c1OC)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=CC(OC)=C5OC)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O