5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene | SBID = 2118 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 332.15
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 31.12
Charge: -6.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C95H145O20S5------
M / g/mol: 1767.4808
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene
  • Preferred Abbreviation: sCx5-12C
  • IUPAC Name:
  • CAS:
  • CID: -931
  • InChiKey: FFLUMCCDWVHVQI-UHFFFAOYSA-I
  • InChi: InChI=1S/C95H150O20S5/c1-6-11-16-21-26-31-36-41-46-51-56-111-91-76-61-78-68-87(117(99,100)101)70-80(92(78)112-57-52-47-42-37-32-27-22-17-12-7-2)63-82-72-89(119(105,106)107)74-84(94(82)114-59-54-49-44-39-34-29-24-19-14-9-4)65-85-75-90(120(108,109)110)73-83(95(85)115-60-55-50-45-40-35-30-25-20-15-10-5)64-81-71-88(118(102,103)104)69-79(62-77(91)67-86(66-76)116(96,97)98)93(81)113-58-53-48-43-38-33-28-23-18-13-8-3/h66-75H,6-65H2,1-5H3,(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/q-1/p-5
  • CanoSmiles: CCCCCCCCCCCCOC1=C2Cc3cc(cc(c3OCCCCCCCCCCCC)Cc3cc(cc(c3OCCCCCCCCCCCC)Cc3c(c(Cc4c(c(C[C-]1=CC(=C2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCCCCCCCCCCCC)cc(c3)S(=O)(=O)[O-])OCCCCCCCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: CCCCCCCCCCCCOC1=C(C[C-]2=CC(S(=O)([O-])=O)=CC(CC3=CC(S(=O)([O-])=O)=CC(C4)=C3OCCCCCCCCCCCC)=C2OCCCCCCCCCCCC)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC4=C6OCCCCCCCCCCCC)=C5OCCCCCCCCCCCC