p-Sulfonatocalix[4]arene bis(carboxymethoxy)-substituted | SBID = 1573 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 4.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C32H24O20S4----
M / g/mol: 856.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-Sulfonatocalix[4]arene bis(carboxymethoxy)-substituted
  • Preferred Abbreviation: sCx4-di(CH2COOH)
  • IUPAC Name:
  • CAS:
  • CID: -628
  • InChiKey: DGPMULSSHXEUNN-UHFFFAOYSA-N
  • InChi: InChI=1S/C32H28O20S4/c33-27(34)13-51-31-19-1-15-5-23(53(39,40)41)6-16(29(15)37)2-21-11-26(56(48,49)50)12-22(32(21)52-14-28(35)36)4-18-8-24(54(42,43)44)7-17(30(18)38)3-20(31)10-25(9-19)55(45,46)47/h5-12,37-38H,1-4,13-14H2,(H,33,34)(H,35,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
  • CanoSmiles: OC(=O)COc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3OCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(C4)=CC(S(=O)([O-])=O)=C3)=CC(S(=O)([O-])=O)=C2)OCC(O)=O)C=C(S(=O)([O-])=O)C=C1CC5=C(OCC(O)=O)C4=CC(S(=O)([O-])=O)=C5