p-sulfonatocalix[4]arene-(bromo-substituted) | SBID = 1095 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 5 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 7.0 | ||
| Number of H-Bond Acceptors: | 13.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C28H23BrO13S3--- | ||
| M / g/mol: | 743.57342 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: p-sulfonatocalix[4]arene-(bromo-substituted)
- Preferred Abbreviation: sCx4-Br
- IUPAC Name:
- CAS:
- CID: -342
- InChiKey: FQYOUPZRBADJMY-UHFFFAOYSA-N
- InChi: InChI=1S/C28H23BrO13S3/c29-21-5-13-1-15-7-22(43(34,35)36)9-17(26(15)31)3-19-11-24(45(40,41)42)12-20(28(19)33)4-18-10-23(44(37,38)39)8-16(27(18)32)2-14(6-21)25(13)30/h5-12,30-33H,1-4H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
- CanoSmiles: Brc1cc2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
- IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C(C4)=CC(Br)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC4=C5O
