Molecular Tweezer-Sodium disulfonate | SBID = 1514 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 15
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 8.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H28Na2O8S2
M / g/mol: 770.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: molecular tweezer, typical host
  • Name: Molecular Tweezer-Sodium disulfonate
  • Preferred Abbreviation: Molecular Tweezer-sodium disulfonate
  • IUPAC Name:
  • CAS:
  • CID: -586
  • InChiKey: KQIVRWYVJRHBRE-UHFFFAOYSA-L
  • InChi: InChI=1S/C42H30O8S2.2Na/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23;;/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
  • CanoSmiles: O=S(OC1=C2C(C3C4=CC5=C(C=C4C2C3)C6C7=C(C5C6)C=CC=C7)=C(OS(=O)([O-])=O)C8=C1C9C%10=CC(C%11C(C=CC=C%12)=C%12C%13C%11)=C%13C=C%10C8C9)([O-])=O.[Na+].[Na+]
  • IsoSmiles: O=S(OC1=C2C(C3C4=CC5=C(C=C4C2C3)C6C7=C(C5C6)C=CC=C7)=C(OS(=O)([O-])=O)C8=C1C9C%10=CC(C%11C(C=CC=C%12)=C%12C%13C%11)=C%13C=C%10C8C9)([O-])=O.[Na+].[Na+]