3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

C67H46F6N4O16S — CID 58480897

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (PubChem CID 58480897) has the molecular formula C67H46F6N4O16S and a molecular weight of 1309.17 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
• PubChem CID: 58480897
• Molecular Formula: C67H46F6N4O16S
• Molecular Weight: 1309.17 g/mol
• Exact Mass: 1308.25
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
• SMILES: CCCOc1cc(C(c2ccc(C)c(OCCCS(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(N6C(=O)c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7C6=O)cc5)cc3)C4=O)cc2C1=O
• InChI: InChI=1S/C67H46F6N4O16S/c1-4-26-89-56-30-37(65(66(68,69)70,67(71,72)73)36-7-6-35(2)55(29-36)90-27-5-28-94(86,87)88)8-25-54(56)77-61(82)49-24-20-45(34-53(49)64(77)85)93-44-19-23-48-52(33-44)63(84)76(60(48)81)39-11-15-41(16-12-39)91-40-13-9-38(10-14-40)75-59(80)47-22-18-43(32-51(47)62(75)83)92-42-17-21-46-50(31-42)58(79)74(3)57(46)78/h6-25,29-34H,4-5,26-28H2,1-3H3,(H,86,87,88)
• InChIKey: FZCKTAZHMGRJSE-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 250.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.17
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (CID 58480897) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is CCCOc1cc(C(c2ccc(C)c(OCCCS(=O)(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(N6C(=O)c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7C6=O)cc5)cc3)C4=O)cc2C1=O.

What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

The InChIKey is FZCKTAZHMGRJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46F6N4O16S/c1-4-26-89-56-30-37(65(66(68,69)70,67(71,72)73)36-7-6-35(2)55(29-36)90-27-5-28-94(86,87)88)8-25-54(56)77-61(82)49-24-20-45(34-53(49)64(77)85)93-44-19-23-48-52(33-44)63(84)76(60(48)81)39-11-15-41(16-12-39)91-40-13-9-38(10-14-40)75-59(80)47-22-18-43(32-51(47)62(75)83)92-42-17-21-46-50(31-42)58(79)74(3)57(46)78/h6-25,29-34H,4-5,26-28H2,1-3H3,(H,86,87,88).

What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid?

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 1309.17 g/mol, XLogP of 12.86, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3-propoxyphenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58480897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).