p-sulfonatocalix[4]arene-(naphthoylamide-substituted) | SBID = 1271 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 3.0 | ||
| Number of H-Bond Donors: | 8.0 | ||
| Number of H-Bond Acceptors: | 14.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C39H28NO14S3--- | ||
| M / g/mol: | 830.0 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-sulfonatocalix[4]arene-(naphthoylamide-substituted)
- Preferred Abbreviation: sCx4-NH(CO)Np
- IUPAC Name:
- CAS:
- CID: -429
- InChiKey: ROIFCFXETYNANL-UHFFFAOYSA-N
- InChi: InChI=1S/C39H31NO14S3/c41-35-23-8-25-14-32(55(46,47)48)16-27(36(25)42)10-29-18-34(57(52,53)54)19-30(38(29)44)11-28-17-33(56(49,50)51)15-26(37(28)43)9-24(35)13-31(12-23)40-39(45)22-6-5-20-3-1-2-4-21(20)7-22/h1-7,12-19,41-44H,8-11H2,(H,40,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
- CanoSmiles: Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)S(=O)(=O)O)O)cc(c1)S(=O)(=O)O)O)S(=O)(=O)O)NC(=O)c1ccc2c(c1)cccc2
- IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC1=C5)=C4O)=CC(S(=O)([O-])=O)=C3)=CC(NC(C6=CC=C(C=CC=C7)C7=C6)=O)=C2)O)C=C5S(=O)([O-])=O
