p-Sulfonatothiacalix[4]arene | SBID = 854 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 46 | ||
| 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: | 16.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C24H16O16S8 | ||
| M / g/mol: | 816.89424 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-Sulfonatothiacalix[4]arene
- Preferred Abbreviation: stCx4
- IUPAC Name:
- CAS:
- CID: -248
- InChiKey: RUNCKYHXTXCYJH-UHFFFAOYSA-N
- InChi: InChI=1S/C24H16O16S8/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
- CanoSmiles: Oc1c2Sc3cc(cc(c3O)Sc3cc(cc(Sc4c(c(Sc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
- IsoSmiles: OC1=C(SC2=C(C(SC3=C(O)C(S4)=CC(S(=O)(O)=O)=C3)=CC(S(=O)(O)=O)=C2)O)C=C(S(=O)(O)=O)C=C1SC5=C(O)C4=CC(S(=O)(O)=O)=C5
