p-sulfonatocalix[4]arene-carboxymethylsubsituted | SBID = 1572 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 5 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 4.0 | ||
| Number of H-Bond Donors: | 8.0 | ||
| Number of H-Bond Acceptors: | 24.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C36H28O24S4---- | ||
| M / g/mol: | 972.0 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-sulfonatocalix[4]arene-carboxymethylsubsituted
- Preferred Abbreviation: sCX4-CCOOH
- IUPAC Name:
- CAS:
- CID: -627
- InChiKey: LAPHQULNLLKODD-UHFFFAOYSA-J
- InChi: InChI=1S/C36H32O24S4/c37-16-56-17-60-36-24-3-22-9-27(62(47,48)49)7-20(34(22)58-14-31(40)41)1-18-5-26(61(44,45)46)6-19(33(18)57-13-30(38)39)2-21-8-28(63(50,51)52)10-23(35(21)59-15-32(42)43)4-25(36)12-29(11-24)64(53,54)55/h5-12,37H,1-4,13-15,17H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/p-4
- CanoSmiles: O[C]OCOC1=C2C=C(C=C1CC3=CC(S(=O)([O-])=O)=CC(CC4=CC(S(=O)([O-])=O)=CC(CC5=C(OCC(O)=O)C(C2)=CC(S(=O)([O-])=O)=C5)=C4OCC(O)=O)=C3OCC(O)=O)S(=O)([O-])=O=O)O)S(=O)(=O)O
- IsoSmiles: O[C]OCOC1=C2C=C(C=C1CC3=CC(S(=O)([O-])=O)=CC(CC4=CC(S(=O)([O-])=O)=CC(CC5=C(OCC(O)=O)C(C2)=CC(S(=O)([O-])=O)=C5)=C4OCC(O)=O)=C3OCC(O)=O)S(=O)([O-])=O
