p-sulfonatocalix[4]arene-(2,4-dicarboxysulfonamide-substituted) | SBID = 1273 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 19.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H30N2O18S4
M / g/mol: 978.0
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: p-sulfonatocalix[4]arene-(2,4-dicarboxysulfonamide-substituted)
  • Preferred Abbreviation: sCx4-2,4-diNHSO2(4-CO2)Ph
  • IUPAC Name:
  • CAS:
  • CID: -431
  • InChiKey: KQSBXYXFQOEIRV-UHFFFAOYSA-N
  • InChi: InChI=1S/C42H32N2O18S4/c45-37-23-9-27-17-35(65(57,58)59)19-29(39(27)47)11-25-15-32(44-64(55,56)34-7-3-22(4-8-34)42(51)52)16-26(38(25)46)12-30-20-36(66(60,61)62)18-28(40(30)48)10-24(37)14-31(13-23)43-63(53,54)33-5-1-21(2-6-33)41(49)50/h1-8,13-20,43-48H,9-12H2,(H,57,58,59)(H,60,61,62)
  • CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)NS(=O)(=O)c1ccc(cc1)C(=O)[O])O)c3O)S(=O)(=O)O)NS(=O)(=O)c1ccc(cc1)C(=O)[O]
  • IsoSmiles: OCOC1=C(CC2=C(C(CC3=C(O)C(CC4=CC(NS(C5=CC=C(C([O-])=O)C=C5)(=O)=O)=CC(CC1=C6)=C4O)=CC(S(=O)([O-])=O)=C3)=CC(NS(C7=CC=C(C([O-])=O)C=C7)(=O)=O)=C2)O)C=C6S(=O)([O-])=O