5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C45H28F6N2O8S — CID 54150845

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 54150845) has the molecular formula C45H28F6N2O8S and a molecular weight of 870.78 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 54150845
• Molecular Formula: C45H28F6N2O8S
• Molecular Weight: 870.78 g/mol
• Exact Mass: 870.15
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)c4)cc3)cc2)c1
• InChI: InChI=1S/C45H28F6N2O8S/c1-25-5-3-7-31(21-25)60-29-11-15-33(16-12-29)62(58,59)34-17-13-30(14-18-34)61-32-8-4-6-28(24-32)53-41(56)36-20-10-27(23-38(36)42(53)57)43(44(46,47)48,45(49,50)51)26-9-19-35-37(22-26)40(55)52(2)39(35)54/h3-24H,1-2H3
• InChIKey: OHPYHSDRRMPAMH-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.78
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
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-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 54150845) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)c4)cc3)cc2)c1.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is OHPYHSDRRMPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F6N2O8S/c1-25-5-3-7-31(21-25)60-29-11-15-33(16-12-29)62(58,59)34-17-13-30(14-18-34)61-32-8-4-6-28(24-32)53-41(56)36-20-10-27(23-38(36)42(53)57)43(44(46,47)48,45(49,50)51)26-9-19-35-37(22-26)40(55)52(2)39(35)54/h3-24H,1-2H3.

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 870.78 g/mol, XLogP of 9.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 54150845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).