Hexakis(pentyloxy)-p-Sulfonatocalix[6]arene | SBID = 229 | 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: 6.0
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: C72H90O24S6------
M / g/mol: 1531.85
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: Hexakis(pentyloxy)-p-Sulfonatocalix[6]arene
  • Preferred Abbreviation: sCx6-C5
  • IUPAC Name: 12,32,52,72,92,112-hexakis(pentyloxy)-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane-15,35,55,75,95,115-hexasulfonate
  • CAS:
  • CID: -18
  • InChiKey: LVSLYKRPNPLSEU-UHFFFAOYSA-H
  • InChi: InChI=1S/C72H96O24S6/c1-7-13-19-25-91-67-49-31-51-39-62(98(76,77)78)41-53(68(51)92-26-20-14-8-2)33-55-43-64(100(82,83)84)45-57(70(55)94-28-22-16-10-4)35-59-47-66(102(88,89)90)48-60(72(59)96-30-24-18-12-6)36-58-46-65(101(85,86)87)44-56(71(58)95-29-23-17-11-5)34-54-42-63(99(79,80)81)40-52(69(54)93-27-21-15-9-3)32-50(67)38-61(37-49)97(73,74)75/h37-48H,7-36H2,1-6H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/p-6
  • CanoSmiles: CCCCCOC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(OCCCCC)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7OCCCCC)=C6OCCCCC)=C5OCCCCC)=C4OCCCCC)=CC(S(=O)([O-])=O)=C3
  • IsoSmiles: CCCCCOC1=C2C=C([S-](=O)(=O)=O)C=C1CC3=C(OCCCCC)C(CC4=CC([S-](=O)(=O)=O)=CC(CC5=CC([S-](=O)(=O)=O)=CC(CC6=CC([S-](=O)(=O)=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7OCCCCC)=C6OCCCCC)=C5OCCCCC)=C4OCCCCC)=CC([S-](=O)(=O)=O)=C3