tetrasulfonato-tetrakis(n-butyl)-calix[4]arene | SBID = 1335 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 17
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H52O16S4----
M / g/mol: 965.134080000002
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: tetrasulfonato-tetrakis(n-butyl)-calix[4]arene
  • Preferred Abbreviation: sCx4-4C
  • IUPAC Name:
  • CAS:
  • CID: -475
  • InChiKey: IIXMKPVEIOUZIS-UHFFFAOYSA-J
  • InChi: InChI=1S/C44H56O16S4/c1-5-9-13-57-41-29-17-31-23-38(62(48,49)50)25-33(42(31)58-14-10-6-2)19-35-27-40(64(54,55)56)28-36(44(35)60-16-12-8-4)20-34-26-39(63(51,52)53)24-32(43(34)59-15-11-7-3)18-30(41)22-37(21-29)61(45,46)47/h21-28H,5-20H2,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/q+1/p-4
  • CanoSmiles: CCCCOC1=C2Cc3cc(cc(c3OCCCC)Cc3cc(cc(Cc4c(c(CC1=C[C+](=C2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCCCC)c3OCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: CCCCOC1=C(C=C(S(=O)([O-])=O)C=C1CC2=C[C+](S(=O)([O-])=O)=CC(CC3=CC(S(=O)([O-])=O)=CC4=C3OCCCC)=C2OCCCC)CC5=CC(S(=O)([O-])=O)=CC(C4)=C5OCCCC