p-sulfonatocalix[4]arene-(carboxyphenyl-substituted) | SBID = 1103 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 3.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 15.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H28O15S3---
M / g/mol: 781.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(carboxyphenyl-substituted)
  • Preferred Abbreviation: sCx4-PhCO2H
  • IUPAC Name:
  • CAS:
  • CID: -350
  • InChiKey: SCFKJUDCOKGSQY-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H28O15S3/c36-31-20-5-19(17-1-3-18(4-2-17)35(40)41)6-21(31)8-23-12-29(52(45,46)47)14-25(33(23)38)10-27-16-30(53(48,49)50)15-26(34(27)39)9-24-13-28(51(42,43)44)11-22(7-20)32(24)37/h1-6,11-16,36-39H,7-10H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
  • CanoSmiles: OC(=O)c1ccc(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(O)=O)C=C5)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O