p-Sulfonatocalix[6]arene | SBID = 857 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 86 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -6.0 | ||
| Number of H-Bond Donors: | 6.0 | ||
| Number of H-Bond Acceptors: | 24.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C42H30O24S6------ | ||
| M / g/mol: | 1111.0632 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical host, macrocycle, calixarene, sulfonatocalixarene
- Name: p-Sulfonatocalix[6]arene
- Preferred Abbreviation: sCx6
- IUPAC Name:
- CAS:
- CID: -251
- InChiKey: BXOUPTJVBGEDIR-UHFFFAOYSA-H
- InChi: InChI=1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/p-6
- CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c5)S(=O)(=O)[O-])O)cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
- IsoSmiles: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)S(=O)(=O)[O-])c7O)S(=O)(=O)[O-])c6O)S(=O)(=O)[O-])c5O)S(=O)(=O)[O-])c4O)S(=O)(=O)[O-])c3O)S(=O)(=O)[O-]
