p-Sulfonatocalix[5]arene sodium salt | SBID = 1544 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
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: C35H25Na5O20S5
M / g/mol: 1040.83485
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-Sulfonatocalix[5]arene sodium salt
  • Preferred Abbreviation: sCx5 sodium salt
  • IUPAC Name:
  • CAS:
  • CID: -603
  • InChiKey: DETYGCKGPGDJIJ-UHFFFAOYSA-I
  • InChi: InChI=1S/C35H30O20S5.5Na/c36-31-16-1-17-7-27(57(44,45)46)9-19(32(17)37)3-21-11-29(59(50,51)52)13-23(34(21)39)5-25-15-30(60(53,54)55)14-24(35(25)40)4-22-12-28(58(47,48)49)10-20(33(22)38)2-18(31)8-26(6-16)56(41,42)43;;;;;/h6-15,36-40H,1-5H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;;/q;5*+1/p-5
  • CanoSmiles: Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)[S-](=O)(=O)=O)O)cc(c1)[S-](=O)(=O)=O)O)[S-](=O)(=O)=O)[S-](=O)(=O)=O)[S-](=O)(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+]
  • IsoSmiles: OC1=C(C2)C=C([S-](=O)(=O)=O)C=C1CC(C=C([S-](=O)(=O)=O)C=C3CC4=C(O)C(CC5=CC([S-](=O)(=O)=O)=CC(CC6=CC([S-](=O)(=O)=O)=CC2=C6O)=C5O)=CC([S-](=O)(=O)=O)=C4)=C3O.[Na+].[Na+].[Na+].[Na+].[Na+]