[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C55H38F6O9S2 — CID 58658211

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 58658211) has the molecular formula C55H38F6O9S2 and a molecular weight of 1021.02 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
• PubChem CID: 58658211
• Molecular Formula: C55H38F6O9S2
• Molecular Weight: 1021.02 g/mol
• Exact Mass: 1020.19
• IUPAC Name: [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(S(=O)(=O)c8cccc(SOOO)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C55H38F6O9S2/c1-34-6-9-37(10-7-34)51(62)39-16-24-44(25-17-39)67-46-28-20-42(21-29-46)53(54(56,57)58,55(59,60)61)43-22-30-47(31-23-43)68-45-26-18-40(19-27-45)52(63)38-14-12-36(13-15-38)41-11-8-35(2)50(32-41)72(65,66)49-5-3-4-48(33-49)71-70-69-64/h3-33,64H,1-2H3
• InChIKey: GEIPGJKJGBXVBV-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.02
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?

The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 58658211) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?

The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(S(=O)(=O)c8cccc(SOOO)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?

The InChIKey is GEIPGJKJGBXVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F6O9S2/c1-34-6-9-37(10-7-34)51(62)39-16-24-44(25-17-39)67-46-28-20-42(21-29-46)53(54(56,57)58,55(59,60)61)43-22-30-47(31-23-43)68-45-26-18-40(19-27-45)52(63)38-14-12-36(13-15-38)41-11-8-35(2)50(32-41)72(65,66)49-5-3-4-48(33-49)71-70-69-64/h3-33,64H,1-2H3.

What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?

[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 1021.02 g/mol, XLogP of 14.69, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58658211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).