p-sulfonatocalix[8]arene | SBID = 860 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 47 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -8.0 | ||
| Number of H-Bond Donors: | 8.0 | ||
| Number of H-Bond Acceptors: | 32.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C56H40O32S8-------- | ||
| M / g/mol: | 1481.4176 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-sulfonatocalix[8]arene
- Preferred Abbreviation: sCx8
- IUPAC Name:
- CAS:
- CID: -254
- InChiKey: KCEGJGDGMRAJEP-UHFFFAOYSA-F
- InChi: InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-8
- CanoSmiles: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c6)S(=O)(=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-])S(=O)(=O)[O-]
- IsoSmiles: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)S(=O)(=O)[O-])c9O)S(=O)(=O)[O-])c8O)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-]
