4-sulfocalix[4]arene sodium salt | SBID = 1423 | Compound |
Structure
Molecular Properties
| Interactions: | 44 | ||
| PubChem TPSA/Å2: | 343.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 16.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C28H20Na4O16S4 | ||
| M / g/mol: | 832.7 | ||
| Complexity: | 1250.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: 4-sulfocalix[4]arene sodium salt
- Preferred Abbreviation: sCx4 sodium salt
- IUPAC Name: tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
- CAS:
- CID: 14359484
- InChiKey: WCSKZSCSZGMBAN-UHFFFAOYSA-J
- InChi: InChI=1S/C28H24O16S4.4Na/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;;;;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4
- CanoSmiles: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)[O-])CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
- IsoSmiles: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)[O-])CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
