4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid

C95H76F6O19S4 — CID 91165614

About 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid

4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid (PubChem CID 91165614) has the molecular formula C95H76F6O19S4 and a molecular weight of 1763.89 g/mol. Its IUPAC name is 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid
• PubChem CID: 91165614
• Molecular Formula: C95H76F6O19S4
• Molecular Weight: 1763.89 g/mol
• Exact Mass: 1762.38
• IUPAC Name: 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(Cc5ccc(C)cc5S(=O)(=O)CCS(=O)(=O)O)cc4)cc3)cc2)cc1.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)cc7OCCc7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C58H44F6O11S2.C37H32O8S2/c1-36-3-8-40(9-4-36)54(65)42-13-22-47(23-14-42)74-49-26-18-45(19-27-49)56(57(59,60)61,58(62,63)64)46-20-28-50(29-21-46)75-48-24-15-43(16-25-48)55(66)41-11-6-38(7-12-41)34-44-10-5-37(2)33-52(44)73-32-31-39-17-30-51(76(67,68)69)35-53(39)77(70,71)72;1-25-3-8-28(9-4-25)36(38)30-13-17-33(18-14-30)45-34-19-15-31(16-20-34)37(39)29-11-6-27(7-12-29)24-32-10-5-26(2)23-35(32)46(40,41)21-22-47(42,43)44/h3-30,33,35H,31-32,34H2,1-2H3,(H,67,68,69)(H,70,71,72);3-20,23H,21-22,24H2,1-2H3,(H,42,43,44)
• InChIKey: FBYGHENJHZOKCX-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 302.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.89
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid?

The IUPAC name of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid (CID 91165614) is 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid.

What is the SMILES notation for 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid?

The canonical SMILES for 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(Cc5ccc(C)cc5S(=O)(=O)CCS(=O)(=O)O)cc4)cc3)cc2)cc1.Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)cc7OCCc7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid?

The InChIKey is FBYGHENJHZOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44F6O11S2.C37H32O8S2/c1-36-3-8-40(9-4-36)54(65)42-13-22-47(23-14-42)74-49-26-18-45(19-27-49)56(57(59,60)61,58(62,63)64)46-20-28-50(29-21-46)75-48-24-15-43(16-25-48)55(66)41-11-6-38(7-12-41)34-44-10-5-37(2)33-52(44)73-32-31-39-17-30-51(76(67,68)69)35-53(39)77(70,71)72;1-25-3-8-28(9-4-25)36(38)30-13-17-33(18-14-30)45-34-19-15-31(16-20-34)37(39)29-11-6-27(7-12-29)24-32-10-5-26(2)23-35(32)46(40,41)21-22-47(42,43)44/h3-30,33,35H,31-32,34H2,1-2H3,(H,67,68,69)(H,70,71,72);3-20,23H,21-22,24H2,1-2H3,(H,42,43,44).

What are the key properties of 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid?

4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid has a molecular weight of 1763.89 g/mol, XLogP of 20.28, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-5-methylphenoxy]ethyl]benzene-1,3-disulfonic acid;2-[5-methyl-2-[[4-[4-[4-(4-methylbenzoyl)phenoxy]benzoyl]phenyl]methyl]phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 91165614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).