p-sulfonatocalix[4]arene-(tetrakis(hexyloxy) substitued) | SBID = 1477 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C52H68O16S4----
M / g/mol: 1077.34672
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(tetrakis(hexyloxy) substitued)
  • Preferred Abbreviation: sCx4-6C
  • IUPAC Name:
  • CAS:
  • CID: -562
  • InChiKey: JQRILFSKMMBYBO-UHFFFAOYSA-J
  • InChi: InChI=1S/C52H72O16S4/c1-5-9-13-17-21-65-49-37-25-39-31-46(70(56,57)58)33-41(50(39)66-22-18-14-10-6-2)27-43-35-48(72(62,63)64)36-44(52(43)68-24-20-16-12-8-4)28-42-34-47(71(59,60)61)32-40(51(42)67-23-19-15-11-7-3)26-38(49)30-45(29-37)69(53,54)55/h29-36H,5-28H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-4
  • CanoSmiles: CCCCCCOc1c2Cc3cc(cc(c3OCCCCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCCCCCC)c3OCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: CCCCCCOC1=C(CC2=C(C(CC3=C(OCCCCCC)C(C4)=CC(S(=O)([O-])=O)=C3)=CC(S(=O)([O-])=O)=C2)OCCCCCC)C=C(S(=O)([O-])=O)C=C1CC5=C(OCCCCCC)C4=CC(S(=O)([O-])=O)=C5