p-Sulfonatocalix[5]arene | SBID = 853 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 53
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -5.0
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: C35H25O20S5-----
M / g/mol: 925.87
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, sulfonatocalixarene, typical host
  • Name: p-Sulfonatocalix[5]arene
  • Preferred Abbreviation: sCx5
  • IUPAC Name:
  • CAS:
  • CID: -247
  • InChiKey: HJPJNDWJYRVAIR-UHFFFAOYSA-I
  • InChi: InChI=1S/C35H30O20S5/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)/p-5
  • CanoSmiles: Oc1c2cc(S(=O)([O-])=O)cc1Cc3c(O)c(Cc4c(O)c(Cc5cc(S(=O)([O-])=O)cc(Cc6cc(S(=O)([O-])=O)cc(C2)c6O)c5O)cc(S(=O)([O-])=O)c4)cc(S(=O)([O-])=O)c3
  • IsoSmiles: Oc1c2cc(S(=O)([O-])=O)cc1Cc3c(O)c(Cc4c(O)c(Cc5cc(S(=O)([O-])=O)cc(Cc6cc(S(=O)([O-])=O)cc(C2)c6O)c5O)cc(S(=O)([O-])=O)c4)cc(S(=O)([O-])=O)c3