disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate

C39H30F6N2Na2O13S2 — CID 58856751

About disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate

disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate (PubChem CID 58856751) has the molecular formula C39H30F6N2Na2O13S2 and a molecular weight of 958.77 g/mol. Its IUPAC name is disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]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-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate
• PubChem CID: 58856751
• Molecular Formula: C39H30F6N2Na2O13S2
• Molecular Weight: 958.77 g/mol
• Exact Mass: 958.09
• IUPAC Name: disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate
• SMILES: Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(OCCCSOO[O-])c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C39H32F6N2O13S2.2Na/c1-21-5-6-22(17-31(21)56-14-4-16-62(53,54)55)37(38(40,41)42,39(43,44)45)23-7-12-30(32(18-23)57-13-3-15-61-60-59-52)47-35(50)27-11-9-25(20-29(27)36(47)51)58-24-8-10-26-28(19-24)34(49)46(2)33(26)48;;/h5-12,17-20,52H,3-4,13-16H2,1-2H3,(H,53,54,55);;/q;2*+1/p-2
• InChIKey: SKMNCPGLFDIUEQ-UHFFFAOYSA-L
• XLogP: 0.19
• TPSA: 201.17 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.77
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]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-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate (CID 58856751) is disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]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-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]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-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate is Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(OCCCSOO[O-])c2)(C(F)(F)F)C(F)(F)F)cc1OCCCS(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate?

The InChIKey is SKMNCPGLFDIUEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H32F6N2O13S2.2Na/c1-21-5-6-22(17-31(21)56-14-4-16-62(53,54)55)37(38(40,41)42,39(43,44)45)23-7-12-30(32(18-23)57-13-3-15-61-60-59-52)47-35(50)27-11-9-25(20-29(27)36(47)51)58-24-8-10-26-28(19-24)34(49)46(2)33(26)48;;/h5-12,17-20,52H,3-4,13-16H2,1-2H3,(H,53,54,55);;/q;2*+1/p-2.

What are the key properties of disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate?

disodium;3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate has a molecular weight of 958.77 g/mol, XLogP of 0.19, 17 rotatable bonds, 0 hydrogen bond donors, and 14 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-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-(3-oxidoperoxysulfanylpropoxy)phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonate is sourced from PubChem (CID 58856751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).