Hexakis(octyloxy)-p-Sulfonatocalix[6]arene | SBID = 255 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C90H126Na6O24S6
M / g/mol: 1922.27
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: Hexakis(octyloxy)-p-Sulfonatocalix[6]arene
  • Preferred Abbreviation: sCx6-C8
  • IUPAC Name:
  • CAS:
  • CID: -33
  • InChiKey: NYTBALMOLCUMQX-UHFFFAOYSA-H
  • InChi: InChI=1S/C90H132O24S6.6Na/c1-7-13-19-25-31-37-43-109-85-67-49-69-57-80(116(94,95)96)59-71(86(69)110-44-38-32-26-20-14-8-2)51-73-61-82(118(100,101)102)63-75(88(73)112-46-40-34-28-22-16-10-4)53-77-65-84(120(106,107)108)66-78(90(77)114-48-42-36-30-24-18-12-6)54-76-64-83(119(103,104)105)62-74(89(76)113-47-41-35-29-23-17-11-5)52-72-60-81(117(97,98)99)58-70(50-68(85)56-79(55-67)115(91,92)93)87(72)111-45-39-33-27-21-15-9-3;;;;;;/h55-66H,7-54H2,1-6H3,(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108);;;;;;/q;6*+1/p-6
  • CanoSmiles: O=[S-](C(C=C1CC2=C(OCCCCCCCC)C(CC3=CC([S-](=O)(=O)=O)=CC(CC4=CC([S-](=O)(=O)=O)=CC(CC5=CC([S-](=O)(=O)=O)=CC(CC(C=C([S-](=O)(=O)=O)C=C6C7)=C6OCCCCCCCC)=C5OCCCCCCCC)=C4OCCCCCCCC)=C3OCCCCCCCC)=CC([S-](=O)(=O)=O)=C2)=CC7=C1OCCCCCCCC)(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]C(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7OCCCCCCCC)=C6OCCCCCCCC)=C5OCCCCCCCC)=C4OCCCCCCCC)=CC(S(=O)([O-])=O)=C3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • IsoSmiles: O=[S-](C(C=C1CC2=C(OCCCCCCCC)C(CC3=CC([S-](=O)(=O)=O)=CC(CC4=CC([S-](=O)(=O)=O)=CC(CC5=CC([S-](=O)(=O)=O)=CC(CC(C=C([S-](=O)(=O)=O)C=C6C7)=C6OCCCCCCCC)=C5OCCCCCCCC)=C4OCCCCCCCC)=C3OCCCCCCCC)=CC([S-](=O)(=O)=O)=C2)=CC7=C1OCCCCCCCC)(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]