p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted) | SBID = 1099 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -3.0 | ||
| Number of H-Bond Donors: | 9.0 | ||
| Number of H-Bond Acceptors: | 18.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C35H29NO17S4--- | ||
| M / g/mol: | 860.82 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted)
- Preferred Abbreviation: sCx4-NHSO2(4-CO2H)Ph
- IUPAC Name:
- CAS:
- CID: -346
- InChiKey: JSZMPNBCMSNMSV-UHFFFAOYSA-N
- InChi: InChI=1S/C35H29NO17S4/c37-31-18-5-20-11-28(55(45,46)47)13-22(32(20)38)7-24-15-30(57(51,52)53)16-25(34(24)40)8-23-14-29(56(48,49)50)12-21(33(23)39)6-19(31)10-26(9-18)36-54(43,44)27-3-1-17(2-4-27)35(41)42/h1-4,9-16,36-40H,5-8H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H,51,52,53)
- 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)NS(=O)(=O)c1ccc(cc1)C(=O)O
- IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C(C4)=CC(NS(=O)(C5=CC=C(C(O)=O)C=C5)=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O
