p-sulfonatocalix[4]arene-(phenyl) | SBID = 1019 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
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: 13.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C34H25O13S3---
M / g/mol: 737.74
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(phenyl)
  • Preferred Abbreviation: sCx4-Ph
  • IUPAC Name:
  • CAS:
  • CID: -323
  • InChiKey: YFNBDSGSCMLGRM-UHFFFAOYSA-K
  • InChi: InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/p-3
  • CanoSmiles: Oc1c2cc(c3ccccc3)cc1Cc4c(O)c(Cc5c(O)c(Cc6cc(S(=O)([O-])=O)cc(C2)c6O)cc(S(=O)([O-])=O)c5)cc(S(=O)([O-])=O)c4
  • IsoSmiles: Oc1c2cc(c3ccccc3)cc1Cc4c(O)c(Cc5c(O)c(Cc6cc(S(=O)([O-])=O)cc(C2)c6O)cc(S(=O)([O-])=O)c5)cc(S(=O)([O-])=O)c4