p-sulfonatocalix[4]arene-(benzoylamide-substituted) | SBID = 1272 | 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: 14.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H26NO14S3---
M / g/mol: 780.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(benzoylamide-substituted)
  • Preferred Abbreviation: sCx4-NH(CO)Bz
  • IUPAC Name:
  • CAS:
  • CID: -430
  • InChiKey: IQLQXLWUDUABAJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H29NO14S3/c37-31-19-6-21-12-28(51(42,43)44)14-23(32(21)38)8-25-16-30(53(48,49)50)17-26(34(25)40)9-24-15-29(52(45,46)47)13-22(33(24)39)7-20(31)11-27(10-19)36-35(41)18-4-2-1-3-5-18/h1-5,10-17,37-40H,6-9H2,(H,36,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
  • CanoSmiles: O=C(c1ccccc1)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=C(C(CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC1=C5)=C4O)=CC(S(=O)([O-])=O)=C3)=CC(NC(C6=CC=CC=C6)=O)=C2)O)C=C5S(=O)([O-])=O