[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone

C54H38F6O10S3 — CID 59228894

About [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone

[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone (PubChem CID 59228894) has the molecular formula C54H38F6O10S3 and a molecular weight of 1057.08 g/mol. Its IUPAC name is [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone.

Molecular Properties

• Compound Name: [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
• PubChem CID: 59228894
• Molecular Formula: C54H38F6O10S3
• Molecular Weight: 1057.08 g/mol
• Exact Mass: 1056.15
• IUPAC Name: [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
• SMILES: Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(SOOO)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C54H38F6O10S3/c1-34-6-24-46(25-7-34)72(63,64)48-28-20-43(21-29-48)67-41-16-12-39(13-17-41)52(53(55,56)57,54(58,59)60)40-14-18-42(19-15-40)68-44-22-30-49(31-23-44)73(65,66)47-26-10-36(11-27-47)37-9-8-35(2)50(33-37)51(61)38-4-3-5-45(32-38)71-70-69-62/h3-33,62H,1-2H3
• InChIKey: ZHHWRNLTSBKEBX-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.08
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone?

The IUPAC name of [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone (CID 59228894) is [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone.

What is the SMILES notation for [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone?

The canonical SMILES for [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(-c7ccc(C)c(C(=O)c8cccc(SOOO)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone?

The InChIKey is ZHHWRNLTSBKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F6O10S3/c1-34-6-24-46(25-7-34)72(63,64)48-28-20-43(21-29-48)67-41-16-12-39(13-17-41)52(53(55,56)57,54(58,59)60)40-14-18-42(19-15-40)68-44-22-30-49(31-23-44)73(65,66)47-26-10-36(11-27-47)37-9-8-35(2)50(33-37)51(61)38-4-3-5-45(32-38)71-70-69-62/h3-33,62H,1-2H3.

What are the key properties of [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone?

[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone has a molecular weight of 1057.08 g/mol, XLogP of 14.29, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone is sourced from PubChem (CID 59228894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).