p-Sulfonatothiacalix[4]arene sodium salt | SBID = 1545 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 12
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C24H12Na4O16S8
M / g/mol: 904.82156
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-Sulfonatothiacalix[4]arene sodium salt
  • Preferred Abbreviation: stCx4 sodium salt
  • IUPAC Name:
  • CAS:
  • CID: -604
  • InChiKey: LWAHXJLVBWBJLL-UHFFFAOYSA-J
  • InChi: InChI=1S/C24H16O16S8.4Na/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;;;;/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
  • CanoSmiles: Oc1c2Sc3cc(cc(c3O)Sc3cc(cc(Sc4c(c(Sc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])O)c3O)[S-](=O)(=O)=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
  • IsoSmiles: OC1=C(SC2=C(C(SC3=C(O)C(SC4=CC(S(=O)([O-])=O)=CC(SC1=C5)=C4O)=CC(S(=O)([O-])=O)=C3)=CC(S(=O)([O-])=O)=C2)O)C=C5[S-](=O)(=O)=O.[Na+].[Na+].[Na+].[Na+]