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

C55H38F6O6S2 — CID 58947786

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone
SMILESCc1ccc(S(=O)(=O)c2ccc(-c3ccc(C(=O)c4ccc(C(c5ccc(C(=O)c6ccc(-c7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H38F6O6S2/c1-35-3-27-47(28-4-35)68(64,65)49-31-19-39(20-32-49)37-7-11-41(12-8-37)51(62)43-15-23-45(24-16-43)53(54(56,57)58,55(59,60)61)46-25-17-44(18-26-46)52(63)42-13-9-38(10-14-42)40-21-33-50(34-22-40)69(66,67)48-29-5-36(2)6-30-48/h3-34H,1-2H3
InChIKeyOOZASPJQBIYESL-UHFFFAOYSA-N
MW973.03 g/mol
LogP13.18
Rot. Bonds12

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

[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone (PubChem CID 58947786) has the molecular formula C55H38F6O6S2 and a molecular weight of 973.03 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone
PubChem CID58947786
Molecular FormulaC55H38F6O6S2
Molecular Weight973.03 g/mol
Exact Mass972.20
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone
SMILESCc1ccc(S(=O)(=O)c2ccc(-c3ccc(C(=O)c4ccc(C(c5ccc(C(=O)c6ccc(-c7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H38F6O6S2/c1-35-3-27-47(28-4-35)68(64,65)49-31-19-39(20-32-49)37-7-11-41(12-8-37)51(62)43-15-23-45(24-16-43)53(54(56,57)58,55(59,60)61)46-25-17-44(18-26-46)52(63)42-13-9-38(10-14-42)40-21-33-50(34-22-40)69(66,67)48-29-5-36(2)6-30-48/h3-34H,1-2H3
InChIKeyOOZASPJQBIYESL-UHFFFAOYSA-N
XLogP13.18
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.03
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone (CID 58947786) is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone is Cc1ccc(S(=O)(=O)c2ccc(-c3ccc(C(=O)c4ccc(C(c5ccc(C(=O)c6ccc(-c7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone?
The InChIKey is OOZASPJQBIYESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F6O6S2/c1-35-3-27-47(28-4-35)68(64,65)49-31-19-39(20-32-49)37-7-11-41(12-8-37)51(62)43-15-23-45(24-16-43)53(54(56,57)58,55(59,60)61)46-25-17-44(18-26-46)52(63)42-13-9-38(10-14-42)40-21-33-50(34-22-40)69(66,67)48-29-5-36(2)6-30-48/h3-34H,1-2H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone?
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone has a molecular weight of 973.03 g/mol, XLogP of 13.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]phenyl]propan-2-yl]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]methanone is sourced from PubChem (CID 58947786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).