p-sulfonatocalix[4]arene-(tosylamide-substituted) | SBID = 1098 | 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: 8.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H28NO15S4---
M / g/mol: 830.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(tosylamide-substituted)
  • Preferred Abbreviation: sCx4-NHTs
  • IUPAC Name:
  • CAS:
  • CID: -345
  • InChiKey: TYECCARWXDLVCJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H31NO15S4/c1-18-2-4-28(5-3-18)52(41,42)36-27-10-19-6-21-12-29(53(43,44)45)14-23(33(21)38)8-25-16-31(55(49,50)51)17-26(35(25)40)9-24-15-30(54(46,47)48)13-22(34(24)39)7-20(11-27)32(19)37/h2-5,10-17,36-40H,6-9H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)
  • CanoSmiles: Cc1ccc(cc1)S(=O)(=O)Nc1cc2Cc3cc(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(NS(=O)(C5=CC=C(C)C=C5)=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O