twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted) | SBID = 1576 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 24.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H30O24S4----
M / g/mol: 974.869000000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted)
  • Preferred Abbreviation: sCx4-CH2-COOH-twisted
  • IUPAC Name:
  • CAS:
  • CID: -630
  • InChiKey: UHXQXUDSFMHEMT-UHFFFAOYSA-J
  • InChi: InChI=1S/C36H34O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12,17,33H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-4
  • CanoSmiles: OC(=O)COC1C2Cc3cc(cc(c3OCC(=O)O)Cc3cc(cc(Cc4c(c(CC1=CC(=C2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCC(=O)O)c3OCC(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: O=S(C(C=C1C2)=CC(CC3=CC(S(=O)([O-])=O)=CC(CC4C=C(S(=O)([O-])=O)C=C(C4OCC(O)=O)CC5=CC(S(=O)([O-])=O)=CC2=C5OCC(O)=O)=C3OCC(O)=O)=C1OCC(O)=O)([O-])=O