p-sulfocalixmethylcalix[4]arene | SBID = 1635 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C32H28O16S4----
M / g/mol: 796.81512
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfocalixmethylcalix[4]arene
  • Preferred Abbreviation: sMeCx4
  • IUPAC Name:
  • CAS:
  • CID: -643
  • InChiKey: IPDSUNXWZZKUIQ-UHFFFAOYSA-J
  • InChi: InChI=1S/C32H32O16S4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4
  • CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)CS(=O)(=O)[O-])cc(c4)CS(=O)(=O)[O-])O)c3O)CS(=O)(=O)[O-])CS(=O)(=O)[O-]
  • IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(C4)=CC(CS(=O)([O-])=O)=C3)=CC(CS(=O)([O-])=O)=C2)O)C=C(CS(=O)([O-])=O)C=C1CC5=C(O)C4=CC(CS(=O)([O-])=O)=C5