disodium;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-sulfonate

C67H44F6N4Na2O16S — CID 58480896

About disodium;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-sulfonate

disodium;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-sulfonate (PubChem CID 58480896) has the molecular formula C67H44F6N4Na2O16S and a molecular weight of 1353.14 g/mol. Its IUPAC name is disodium;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-sulfonate.

Molecular Properties

• Compound Name: disodium;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-sulfonate
• PubChem CID: 58480896
• Molecular Formula: C67H44F6N4Na2O16S
• Molecular Weight: 1353.14 g/mol
• Exact Mass: 1352.22
• IUPAC Name: disodium;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-sulfonate
• SMILES: [CH2-]CCOc1cc(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.[Na+].[Na+]
• InChI: InChI=1S/C67H45F6N4O16S.2Na/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,1,4-5,26-28H2,2-3H3,(H,86,87,88);;/q-1;2*+1/p-1
• InChIKey: GDNORZKYHMEOGS-UHFFFAOYSA-M
• XLogP: 6.34
• TPSA: 252.87 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.14
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 disodium;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-sulfonate?

The IUPAC name of disodium;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-sulfonate (CID 58480896) is disodium;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-sulfonate.

What is the SMILES notation for disodium;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-sulfonate?

The canonical SMILES for disodium;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-sulfonate is [CH2-]CCOc1cc(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.[Na+].[Na+].

What is the InChIKey of disodium;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-sulfonate?

The InChIKey is GDNORZKYHMEOGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C67H45F6N4O16S.2Na/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,1,4-5,26-28H2,2-3H3,(H,86,87,88);;/q-1;2*+1/p-1.

What are the key properties of disodium;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-sulfonate?

disodium;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-sulfonate has a molecular weight of 1353.14 g/mol, XLogP of 6.34, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;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-sulfonate is sourced from PubChem (CID 58480896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).