p-sulfonatocalix[4]arene-(mono amidomethyl-substituted) | SBID = 1303 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 11 | ||
| 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: | 17.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C30H23NO17S4---- | ||
| M / g/mol: | 797.75 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-sulfonatocalix[4]arene-(mono amidomethyl-substituted)
- Preferred Abbreviation: sCx4-mono(CH2CONH2)
- IUPAC Name:
- CAS:
- CID: -449
- InChiKey: SCEDZMFDENVXKX-UHFFFAOYSA-J
- InChi: InChI=1S/C30H27NO17S4/c31-26(32)13-48-30-20-3-18-9-23(50(39,40)41)7-16(28(18)34)1-14-5-22(49(36,37)38)6-15(27(14)33)2-17-8-24(51(42,43)44)10-19(29(17)35)4-21(30)12-25(11-20)52(45,46)47/h5-12,33-35H,1-4,13H2,(H2,31,32)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/p-4
- CanoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC(C=C3S(=O)([O-])=O)=C4OCC(N)=O)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC4=C3)=C5O
- IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC(C=C3S(=O)([O-])=O)=C4OCC(N)=O)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC4=C3)=C5O
