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p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted) | SBID = 1567 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 4.0 | ||
| Number of H-Bond Donors: | 6.0 | ||
| Number of H-Bond Acceptors: | 18.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C36H36O18S4---- | ||
| M / g/mol: | 884.0 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-Sulfonato calix[4]arene (bis(2-ethoxyethoxy)-substituted)
- Preferred Abbreviation: sCX4-di(C2OC2)
- IUPAC Name:
- CAS:
- CID: -622
- InChiKey: DVAFRHSQVITIGE-UHFFFAOYSA-N
- InChi: InChI=1S/C36H40O18S4/c1-3-51-5-7-53-35-25-9-21-13-29(55(39,40)41)15-23(33(21)37)11-27-19-32(58(48,49)50)20-28(36(27)54-8-6-52-4-2)12-24-16-30(56(42,43)44)14-22(34(24)38)10-26(35)18-31(17-25)57(45,46)47/h13-20,37-38H,3-12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
- CanoSmiles: CCOCCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3OCCOCC)S(=O)(=O)O)S(=O)(=O)O
- IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(C4)=CC(S(=O)([O-])=O)=C3)=CC(S(=O)([O-])=O)=C2)OCCOCC)C=C(S(=O)([O-])=O)C=C1CC5=C(OCCOCC)C4=CC(S(=O)([O-])=O)=C5
