sodium sulfonated pillar[6]arene | SBID = 1447 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 24
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge:
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 36.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H26Na12O48S12
M / g/mol: 1959.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, pillararene, typical host
  • Name: sodium sulfonated pillar[6]arene
  • Preferred Abbreviation: sP6A
  • IUPAC Name:
  • CAS:
  • CID: -535
  • InChiKey: CTJPDHYMJLHDPE-GQSSZRHSSA-A
  • InChi: InChI=1S/C42H39O45S11.12Na.O3S/c43-31-7-20-2-22-10-36(81-92(56,57)58)24(12-35(22)80-91(53,54)55)4-26-14-40(85-96(68,69)70)28(16-39(26)84-95(65,66)67)6-30-18-41(86-97(71,72)73)29(17-42(30)87-98(74,75)76)5-27-15-37(82-93(59,60)61)25(13-38(27)83-94(62,63)64)3-23-11-33(78-89(47,48)49)21(9-34(23)79-90(50,51)52)1-19(31)8-32(20)77-88(44,45)46;;;;;;;;;;;;;1-4(2)3/h7-18,29,41,43,56-58H,1-6H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;;;;;;;;/q-1;;;10*+1;/p-13/t29-,41?;;;;;;;;;;;;;/m0............./s1
  • CanoSmiles: O=S(OC1=CC(CC2=C(OS([O-])([O-])[O-])C=C(C(OS(=O)([O])=O)=C2)CC3=CC([O-])=C(C4)C=C3OS(=O)([O-])=O)=C([O-]S(=O)([O-])=O)C=C1CC5=C[C@@H](OS(=O)([O-])=O)[C@H](C=C5OS(=O)([O-])=O)CC6=CC(OS(=O)([O-])=O)=C(C=C6OS(=O)([O-])=O)CC7=C(OS(=O)([O-])=O)C=C4C(OS(=O)([O-])=O)=C7)([O-])=O.O=S(=O)=O.[Na+].[Na+].[Na].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na].[Na+].[Na+]
  • IsoSmiles: O=S(OC1=CC(CC2=C(OS([O-])([O-])[O-])C=C(C(OS(=O)([O])=O)=C2)CC3=CC([O-])=C(C4)C=C3OS(=O)([O-])=O)=C([O-]S(=O)([O-])=O)C=C1CC5=C[C@@H](OS(=O)([O-])=O)[C@H](C=C5OS(=O)([O-])=O)CC6=CC(OS(=O)([O-])=O)=C(C=C6OS(=O)([O-])=O)CC7=C(OS(=O)([O-])=O)C=C4C(OS(=O)([O-])=O)=C7)([O-])=O.O=S(=O)=O.[Na+].[Na+].[Na].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na].[Na+].[Na+]