homoditopic doubly ethyl-bridged bis(p-sulfonatocalix[4]arene) | SBID = 2012 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -8.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 32.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C60H44O32S8--------
M / g/mol: 1533.49216
Complexity:
Number of Conformers:

Identifiers

  • Tags: calixarene, sulfonatocalixarene, typical host
  • Name: homoditopic doubly ethyl-bridged bis(p-sulfonatocalix[4]arene)
  • Preferred Abbreviation: d-sCx4
  • IUPAC Name:
  • CAS:
  • CID: -862
  • InChiKey: LTVBDCSUPZIRDL-UHFFFAOYSA-F
  • InChi: InChI=1S/C60H52O32S8/c61-53-29-5-37-21-49(97(77,78)79)22-38-6-30-14-46(94(68,69)70)18-34(54(30)62)10-42-26-51(99(83,84)85)25-41(9-33(53)17-45(13-29)93(65,66)67)59(42)91-3-4-92-60-43-11-35-19-47(95(71,72)73)15-31(55(35)63)7-39-23-50(98(80,81)82)24-40(58(39)90-2-1-89-57(37)38)8-32-16-48(96(74,75)76)20-36(56(32)64)12-44(60)28-52(27-43)100(86,87)88/h13-28,61-64H,1-12H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-8
  • CanoSmiles: Oc1c2Cc3cc(cc4c3OCCOc3c5Cc6cc(cc(Cc7c(OCCOc8c(Cc1cc(c2)S(=O)(=O)[O-])cc(cc8Cc1c(c(C4)cc(c1)S(=O)(=O)[O-])O)S(=O)(=O)[O-])c(Cc1c(c(Cc3cc(c5)S(=O)(=O)[O-])cc(c1)S(=O)(=O)[O-])O)cc(c7)S(=O)(=O)[O-])c6O)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: OC(C(CC1=C(OCCOC2=C3C=C(S(=O)([O-])=O)C=C2CC4=C(O)C5=CC(S(=O)([O-])=O)=C4)C(C6)=CC(S(=O)([O-])=O)=C1)=CC(S(=O)([O-])=O)=C7)=C7CC8=C(OCCOC(C(C5)=C9)=C(C=C9S(=O)([O-])=O)CC%10=CC(S(=O)([O-])=O)=CC(C3)=C%10O)C(CC%11=C(O)C6=CC(S(=O)([O-])=O)=C%11)=CC(S(=O)([O-])=O)=C8