p-sulfonatocalix[4]arene-(carboxamidophenyl-substituted) | SBID = 1102 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
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: 14.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H26NO14S3---
M / g/mol: 780.79806
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(carboxamidophenyl-substituted)
  • Preferred Abbreviation: sCx4-PhCONH2
  • IUPAC Name:
  • CAS:
  • CID: -349
  • InChiKey: RLIVKMWJIQVTMI-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H29NO14S3/c36-35(41)18-3-1-17(2-4-18)19-5-20-7-22-11-28(51(42,43)44)13-24(32(22)38)9-26-15-30(53(48,49)50)16-27(34(26)40)10-25-14-29(52(45,46)47)12-23(33(25)39)8-21(6-19)31(20)37/h1-6,11-16,37-40H,7-10H2,(H2,36,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
  • CanoSmiles: NC(=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(N)=O)C=C5)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O