5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione

C43H24F6N2O8S — CID 102375277

About 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione (PubChem CID 102375277) has the molecular formula C43H24F6N2O8S and a molecular weight of 842.73 g/mol. Its IUPAC name is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 102375277
• Molecular Formula: C43H24F6N2O8S
• Molecular Weight: 842.73 g/mol
• Exact Mass: 842.12
• IUPAC Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
• SMILES: O=C1NC(=O)c2cc(C(c3ccc4c(c3)C(=O)N(c3cccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccccc7)cc6)cc5)c3)C4=O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C43H24F6N2O8S/c44-42(45,46)41(43(47,48)49,24-9-19-33-35(21-24)38(53)50-37(33)52)25-10-20-34-36(22-25)40(55)51(39(34)54)26-5-4-8-30(23-26)59-29-13-17-32(18-14-29)60(56,57)31-15-11-28(12-16-31)58-27-6-2-1-3-7-27/h1-23H,(H,50,52,53)
• InChIKey: OLGOEKULUKBLMY-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.73
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione (CID 102375277) is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(C(c3ccc4c(c3)C(=O)N(c3cccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccccc7)cc6)cc5)c3)C4=O)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione?

The InChIKey is OLGOEKULUKBLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F6N2O8S/c44-42(45,46)41(43(47,48)49,24-9-19-33-35(21-24)38(53)50-37(33)52)25-10-20-34-36(22-25)40(55)51(39(34)54)26-5-4-8-30(23-26)59-29-13-17-32(18-14-29)60(56,57)31-15-11-28(12-16-31)58-27-6-2-1-3-7-27/h1-23H,(H,50,52,53).

What are the key properties of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione?

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 842.73 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 102375277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).