3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene

C35H32F6O4S — CID 148685502

About 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene

3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 148685502) has the molecular formula C35H32F6O4S and a molecular weight of 662.69 g/mol. Its IUPAC name is 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

• Compound Name: 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene
• PubChem CID: 148685502
• Molecular Formula: C35H32F6O4S
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.19
• IUPAC Name: 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene
• SMILES: CC(C)(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc5c(c4)CC5(C)C)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C35H32F6O4S/c1-31(2,3)45-27-12-8-24(9-13-27)33(34(36,37)38,35(39,40)41)23-6-10-25(11-7-23)44-26-14-16-28(17-15-26)46(42,43)29-18-19-30-22(20-29)21-32(30,4)5/h6-20H,21H2,1-5H3
• InChIKey: NSLNNFQIJTWIFH-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene?

The IUPAC name of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene (CID 148685502) is 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene.

What is the SMILES notation for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene?

The canonical SMILES for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene is CC(C)(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc5c(c4)CC5(C)C)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene?

The InChIKey is NSLNNFQIJTWIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F6O4S/c1-31(2,3)45-27-12-8-24(9-13-27)33(34(36,37)38,35(39,40)41)23-6-10-25(11-7-23)44-26-14-16-28(17-15-26)46(42,43)29-18-19-30-22(20-29)21-32(30,4)5/h6-20H,21H2,1-5H3.

What are the key properties of 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene?

3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 662.69 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-7,7-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 148685502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).