p-sulfonatocalix[8]arene-(carboxymethyl-substituted) | SBID = 1308 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -8.0
Number of H-Bond Donors: 16.0
Number of H-Bond Acceptors: 34.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C58H42O34S8--------
M / g/mol: 1539.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[8]arene-(carboxymethyl-substituted)
  • Preferred Abbreviation: sCx8-mono(CH2CO2H)
  • IUPAC Name:
  • CAS:
  • CID: -454
  • InChiKey: ZMQRTSBHSHXJBV-UHFFFAOYSA-F
  • InChi: InChI=1S/C58H50O34S8/c59-50(60)25-92-58-40-7-38-21-47(98(83,84)85)19-36(56(38)66)5-34-17-45(96(77,78)79)15-32(54(34)64)3-30-13-43(94(71,72)73)11-28(52(30)62)1-26-9-42(93(68,69)70)10-27(51(26)61)2-29-12-44(95(74,75)76)14-31(53(29)63)4-33-16-46(97(80,81)82)18-35(55(33)65)6-37-20-48(99(86,87)88)22-39(57(37)67)8-41(58)24-49(23-40)100(89,90)91/h9-24,61-67H,1-8,25H2,(H,59,60)(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)(H,89,90,91)/p-8
  • CanoSmiles:
  • IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=CC(S(=O)([O-])=O)=CC(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC6=C5OCC(O)=O)=C4O)=C3O)=C2O)C=C(S(=O)([O-])=O)C=C1CC7=C(O)C(CC8=C(O)C(CC9=C(O)C(C6)=CC(S(=O)([O-])=O)=C9)=CC(S(=O)([O-])=O)=C8)=CC(S(=O)([O-])=O)=C7