1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene

C26H20F8O3S — CID 118220779

IUPAC1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H20F8O3S/c27-19-11-13-20(14-12-19)38(35,36)23(15-3-4-16-23)17-7-9-18(10-8-17)24(25(29,30)31,26(32,33)34)37-22-6-2-1-5-21(22)28/h1-2,5-14H,3-4,15-16H2
InChIKeyVZYKBWQVLSHZFL-UHFFFAOYSA-N
MW564.49 g/mol
LogP7.61
Rot. Bonds6

About 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene

1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene (PubChem CID 118220779) has the molecular formula C26H20F8O3S and a molecular weight of 564.49 g/mol. Its IUPAC name is 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene.

Molecular Properties

Compound Name1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene
PubChem CID118220779
Molecular FormulaC26H20F8O3S
Molecular Weight564.49 g/mol
Exact Mass564.10
IUPAC Name1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H20F8O3S/c27-19-11-13-20(14-12-19)38(35,36)23(15-3-4-16-23)17-7-9-18(10-8-17)24(25(29,30)31,26(32,33)34)37-22-6-2-1-5-21(22)28/h1-2,5-14H,3-4,15-16H2
InChIKeyVZYKBWQVLSHZFL-UHFFFAOYSA-N
XLogP7.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
The IUPAC name of 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene (CID 118220779) is 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene.
What is the SMILES notation for 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
The canonical SMILES for 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
The InChIKey is VZYKBWQVLSHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8O3S/c27-19-11-13-20(14-12-19)38(35,36)23(15-3-4-16-23)17-7-9-18(10-8-17)24(25(29,30)31,26(32,33)34)37-22-6-2-1-5-21(22)28/h1-2,5-14H,3-4,15-16H2.
What are the key properties of 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene has a molecular weight of 564.49 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene is sourced from PubChem (CID 118220779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).