p-sulfonatocalix[4]arene-(nitro-substituted) | SBID = 1096 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -3.0
Number of H-Bond Donors: 7.0
Number of H-Bond Acceptors: 15.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C28H20NO15S3---
M / g/mol: 706.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(nitro-substituted)
  • Preferred Abbreviation: sCx4-NO2
  • IUPAC Name:
  • CAS:
  • CID: -343
  • InChiKey: HRQXLWVJPDYJQM-UHFFFAOYSA-N
  • InChi: InChI=1S/C28H23NO15S3/c30-25-13-1-15-7-22(45(36,37)38)9-17(26(15)31)3-19-11-24(47(42,43)44)12-20(28(19)33)4-18-10-23(46(39,40)41)8-16(27(18)32)2-14(25)6-21(5-13)29(34)35/h5-12,30-33H,1-4H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
  • CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)[N+](=O)[O-])cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C(C4)=CC([N+]([O-])=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC4=C5O