p-sulfonatocalix[4]arene-(bromoamide-substituted) | SBID = 1261 | 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: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H25BrNO14S3---
M / g/mol: 859.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(bromoamide-substituted)
  • Preferred Abbreviation: sCx4-NHCO(4-Br)Ph
  • IUPAC Name:
  • CAS:
  • CID: -428
  • InChiKey: VBUBSLXVMVZPJM-UHFFFAOYSA-N
  • InChi: InChI=1S/C34H28BrNO15S4/c35-25-1-3-27(4-2-25)52(41,42)36-26-9-17-5-19-11-28(53(43,44)45)13-21(32(19)38)7-23-15-30(55(49,50)51)16-24(34(23)40)8-22-14-29(54(46,47)48)12-20(33(22)39)6-18(10-26)31(17)37/h1-4,9-16,36-40H,5-8H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)
  • CanoSmiles: Brc1ccc(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=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=C(Br)C=C6)=O)=C2)O)C=C5S(=O)([O-])=O