p-sulfocalixmethylcalix[5]arene | SBID = 1636 | 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: -5.0
Number of H-Bond Donors: 5.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C40H35O20S5-----
M / g/mol: 996.018900000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfocalixmethylcalix[5]arene
  • Preferred Abbreviation: sMeCx5
  • IUPAC Name:
  • CAS:
  • CID: -644
  • InChiKey: ROLGLFYXXCCYCH-UHFFFAOYSA-I
  • InChi: InChI=1S/C40H40O20S5/c41-36-26-1-21(16-61(46,47)48)2-27(36)12-29-5-23(18-63(52,53)54)6-32(38(29)43)14-33-9-25(20-65(58,59)60)10-35(40(33)45)15-34-8-24(19-64(55,56)57)7-31(39(34)44)13-30-4-22(17-62(49,50)51)3-28(11-26)37(30)42/h1-10,41-45H,11-20H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-5
  • CanoSmiles: Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)CS(=O)(=O)[O-])O)cc(c1)CS(=O)(=O)[O-])O)CS(=O)(=O)[O-])CS(=O)(=O)[O-])CS(=O)(=O)[O-]
  • IsoSmiles: OC1=C(C2)C=C(CS(=O)([O-])=O)C=C1CC(C=C(CS(=O)([O-])=O)C=C3CC4=C(O)C(CC5=CC(CS(=O)([O-])=O)=CC(CC6=CC(CS(=O)([O-])=O)=CC2=C6O)=C5O)=CC(CS(=O)([O-])=O)=C4)=C3O