p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted) | SBID = 1302 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 11
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: 18.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C30H22O18S4----
M / g/mol: 797.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted)
  • Preferred Abbreviation: sCx4-mono(CH2CO2H)
  • IUPAC Name:
  • CAS:
  • CID: -448
  • InChiKey: CNTRBKGZQAHTGV-UHFFFAOYSA-N
  • InChi: InChI=1S/C30H26O18S4/c31-26(32)13-48-30-20-3-18-9-23(50(39,40)41)7-16(28(18)34)1-14-5-22(49(36,37)38)6-15(27(14)33)2-17-8-24(51(42,43)44)10-19(29(17)35)4-21(30)12-25(11-20)52(45,46)47/h5-12,33-35H,1-4,13H2,(H,31,32)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
  • CanoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC(C=C3S(=O)([O-])=O)=C4OCC(O)=O)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC4=C3)=C5O
  • IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC(C=C3S(=O)([O-])=O)=C4OCC(O)=O)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC4=C3)=C5O