3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

C40H34F6N2O12S2 — CID 58852648

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (PubChem CID 58852648) has the molecular formula C40H34F6N2O12S2 and a molecular weight of 912.84 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]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-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
• PubChem CID: 58852648
• Molecular Formula: C40H34F6N2O12S2
• Molecular Weight: 912.84 g/mol
• Exact Mass: 912.15
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid
• SMILES: C=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(C(c5ccc(C)c(OCCCS(=O)(=O)O)c5)(C(F)(F)F)C(F)(F)F)cc3OCCCSOOO)C4=O)cc2C(=O)N1C
• InChI: InChI=1S/C40H34F6N2O12S2/c1-22-6-7-24(18-33(22)56-15-5-17-62(53,54)55)38(39(41,42)43,40(44,45)46)25-8-13-32(34(19-25)57-14-4-16-61-60-59-52)48-36(50)29-12-10-27(21-31(29)37(48)51)58-26-9-11-28-23(2)47(3)35(49)30(28)20-26/h6-13,18-21,52H,2,4-5,14-17H2,1,3H3,(H,53,54,55)
• InChIKey: IZUWZJZSONRYGB-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 178.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.84
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]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-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid (CID 58852648) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]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-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]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-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is C=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(C(c5ccc(C)c(OCCCS(=O)(=O)O)c5)(C(F)(F)F)C(F)(F)F)cc3OCCCSOOO)C4=O)cc2C(=O)N1C.

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

The InChIKey is IZUWZJZSONRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F6N2O12S2/c1-22-6-7-24(18-33(22)56-15-5-17-62(53,54)55)38(39(41,42)43,40(44,45)46)25-8-13-32(34(19-25)57-14-4-16-61-60-59-52)48-36(50)29-12-10-27(21-31(29)37(48)51)58-26-9-11-28-23(2)47(3)35(49)30(28)20-26/h6-13,18-21,52H,2,4-5,14-17H2,1,3H3,(H,53,54,55).

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

3-[5-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(2-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 912.84 g/mol, XLogP of 8.55, 17 rotatable bonds, 2 hydrogen bond donors, and 12 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-methyl-1-methylidene-3-oxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-3-[3-(trioxidanylsulfanyl)propoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58852648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).