1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene

C41H30F6O6S2 — CID 59165224

About 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (PubChem CID 59165224) has the molecular formula C41H30F6O6S2 and a molecular weight of 796.81 g/mol. Its IUPAC name is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
• PubChem CID: 59165224
• Molecular Formula: C41H30F6O6S2
• Molecular Weight: 796.81 g/mol
• Exact Mass: 796.14
• IUPAC Name: 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
• SMILES: Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C41H30F6O6S2/c1-27-3-19-35(20-4-27)54(48,49)37-23-15-33(16-24-37)52-31-11-7-29(8-12-31)39(40(42,43)44,41(45,46)47)30-9-13-32(14-10-30)53-34-17-25-38(26-18-34)55(50,51)36-21-5-28(2)6-22-36/h3-26H,1-2H3
• InChIKey: ZUJNWTNRXNNPJH-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.81
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?

The IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (CID 59165224) is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.

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

The canonical SMILES for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?

The InChIKey is ZUJNWTNRXNNPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F6O6S2/c1-27-3-19-35(20-4-27)54(48,49)37-23-15-33(16-24-37)52-31-11-7-29(8-12-31)39(40(42,43)44,41(45,46)47)30-9-13-32(14-10-30)53-34-17-25-38(26-18-34)55(50,51)36-21-5-28(2)6-22-36/h3-26H,1-2H3.

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

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 796.81 g/mol, XLogP of 10.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 59165224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).