p-Sulfonatocalix[4]arene(tetrakis(2-ethoxyethoxy)-substituted) | SBID = 1569 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 4.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 20.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C44H52O20S4---- | ||
| M / g/mol: | 1033.16344 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-Sulfonatocalix[4]arene(tetrakis(2-ethoxyethoxy)-substituted)
- Preferred Abbreviation: sCX4-(C2O-C2)
- IUPAC Name:
- CAS:
- CID: -624
- InChiKey: YVSCCGGBRGRJHM-UHFFFAOYSA-N
- InChi: InChI=1S/C44H56O20S4/c1-5-57-9-13-61-41-29-17-31-23-38(66(48,49)50)25-33(42(31)62-14-10-58-6-2)19-35-27-40(68(54,55)56)28-36(44(35)64-16-12-60-8-4)20-34-26-39(67(51,52)53)24-32(43(34)63-15-11-59-7-3)18-30(41)22-37(21-29)65(45,46)47/h21-28H,5-20H2,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
- CanoSmiles: CCOCCOc1c2Cc3cc(cc(c3OCCOCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)OCCOCC)c3OCCOCC)S(=O)(=O)O)S(=O)(=O)O
- IsoSmiles: CCOCCOC1=C(CC(C=C(S(=O)([O-])=O)C=C2CC3=C(OCCOCC)C4=CC(S(=O)([O-])=O)=C3)=C2OCCOCC)C=C(S(=O)([O-])=O)C=C1CC5=C(OCCOCC)C(C4)=CC(S(=O)([O-])=O)=C5
