hexasodium p-sulfonatocalix[6]arene | SBID = 1396 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 14
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 24.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H30Na6O24S6
M / g/mol: 1249.00182
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: hexasodium p-sulfonatocalix[6]arene
  • Preferred Abbreviation: sCx6-sodium salt
  • IUPAC Name:
  • CAS:
  • CID: -508
  • InChiKey: MAGMOJVQMHXTPC-UHFFFAOYSA-H
  • InChi: InChI=1S/C42H36O24S6.6Na/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51;;;;;;/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6
  • CanoSmiles: OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)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)=C7O)=C6O)=C5O)=C4O)=CC(S(=O)([O-])=O)=C3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • IsoSmiles: OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)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)=C7O)=C6O)=C5O)=C4O)=CC(S(=O)([O-])=O)=C3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]