4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C46H46F4O13S — CID 59554752

About 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 59554752) has the molecular formula C46H46F4O13S and a molecular weight of 914.92 g/mol. Its IUPAC name is 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 59554752
• Molecular Formula: C46H46F4O13S
• Molecular Weight: 914.92 g/mol
• Exact Mass: 914.26
• IUPAC Name: 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CC(C)(C)OC(=O)OCCOc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)c2)cc1
• InChI: InChI=1S/C46H46F4O13S/c1-45(2,3)62-43(51)60-23-20-57-35-15-9-29(10-16-35)32-25-31(26-33(27-32)30-11-17-36(18-12-30)58-21-24-61-44(52)63-46(4,5)6)28-7-13-34(14-8-28)56-19-22-59-41-37(47)39(49)42(64(53,54)55)40(50)38(41)48/h7-18,25-27H,19-24H2,1-6H3,(H,53,54,55)
• InChIKey: IZQDELSMMIYIRJ-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.92
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 59554752) is 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CC(C)(C)OC(=O)OCCOc1ccc(-c2cc(-c3ccc(OCCOC(=O)OC(C)(C)C)cc3)cc(-c3ccc(OCCOc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)c2)cc1.

What is the InChIKey of 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is IZQDELSMMIYIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F4O13S/c1-45(2,3)62-43(51)60-23-20-57-35-15-9-29(10-16-35)32-25-31(26-33(27-32)30-11-17-36(18-12-30)58-21-24-61-44(52)63-46(4,5)6)28-7-13-34(14-8-28)56-19-22-59-41-37(47)39(49)42(64(53,54)55)40(50)38(41)48/h7-18,25-27H,19-24H2,1-6H3,(H,53,54,55).

What are the key properties of 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 914.92 g/mol, XLogP of 10.61, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3,5-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 59554752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).