sulfonated pillar[7]arene | SBID = 1459 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 20 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 42.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C49H28Na14O56S14 | ||
| M / g/mol: | 2283.0 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical host, pillararene, charged
- Name: sulfonated pillar[7]arene
- Preferred Abbreviation: sP7A
- IUPAC Name:
- CAS:
- CID: -544
- InChiKey: UTGOEKJICILWMH-UHFFFAOYSA-A
- InChi: InChI=1S/C49H42O56S14.14Na/c50-106(51,52)92-36-10-24-2-26-12-42(98-112(68,69)70)28(14-40(26)96-110(62,63)64)4-30-16-46(102-116(80,81)82)32(18-44(30)100-114(74,75)76)6-34-20-49(105-119(89,90)91)35(21-48(34)104-118(86,87)88)7-33-19-45(101-115(77,78)79)31(17-47(33)103-117(83,84)85)5-29-15-41(97-111(65,66)67)27(13-43(29)99-113(71,72)73)3-25-11-37(93-107(53,54)55)23(9-39(25)95-109(59,60)61)1-22(36)8-38(24)94-108(56,57)58;;;;;;;;;;;;;;/h8-21H,1-7H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91);;;;;;;;;;;;;;/q;14*+1/p-14
- CanoSmiles: O=S(OC1=C(CC2=C(OS(=O)([O-])=O)C=C(CC3=C(OS(=O)([O-])=O)C=C(CC4=C(OS(=O)([O-])=O)C=C(CC5=CC(OS(=O)([O-])=O)=C(CC6=C(OS(=O)([O-])=O)C=C(C7)C(OS(=O)([O-])=O)=C6)C=C5OS(=O)([O-])=O)C(OS(=O)([O-])=O)=C4)C(OS(=O)([O-])=O)=C3)C(OS(=O)([O-])=O)=C2)C=C(OS(=O)([O-])=O)C(CC8=CC(OS(=O)([O-])=O)=C7C=C8OS(=O)([O-])=O)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- IsoSmiles: O=S(OC1=C(CC2=C(OS(=O)([O-])=O)C=C(CC3=C(OS(=O)([O-])=O)C=C(CC4=C(OS(=O)([O-])=O)C=C(CC5=CC(OS(=O)([O-])=O)=C(CC6=C(OS(=O)([O-])=O)C=C(C7)C(OS(=O)([O-])=O)=C6)C=C5OS(=O)([O-])=O)C(OS(=O)([O-])=O)=C4)C(OS(=O)([O-])=O)=C3)C(OS(=O)([O-])=O)=C2)C=C(OS(=O)([O-])=O)C(CC8=CC(OS(=O)([O-])=O)=C7C=C8OS(=O)([O-])=O)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
