1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene

C21H19F7O2S — CID 118212175

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene
SMILESCC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H19F7O2S/c1-18(20(23,24)25,21(26,27)28)14-4-6-15(7-5-14)19(12-2-3-13-19)31(29,30)17-10-8-16(22)9-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyYRKKHOVWVALOSL-UHFFFAOYSA-N
MW468.43 g/mol
LogP6.45
Rot. Bonds4

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene (PubChem CID 118212175) has the molecular formula C21H19F7O2S and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene
PubChem CID118212175
Molecular FormulaC21H19F7O2S
Molecular Weight468.43 g/mol
Exact Mass468.10
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene
SMILESCC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H19F7O2S/c1-18(20(23,24)25,21(26,27)28)14-4-6-15(7-5-14)19(12-2-3-13-19)31(29,30)17-10-8-16(22)9-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyYRKKHOVWVALOSL-UHFFFAOYSA-N
XLogP6.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene with MolForge

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Related Compounds

SC-57666
CID 443373
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912
4-[2-(4-Fluoro-2-methylphenyl)cyclopent-1-en-1-yl]phenyl methyl sulfone
CID 9945403
1-Fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-di(trifluoromethyl)-1-cyclopentenyl]benzene
CID 10095369
6-(4-Fluorophenyl)-7-[4-(methylsulfonyl)phenyl]spiro[3.4]oct-6-ene
CID 10155221
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727
5-(2,4-Difluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10498736
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-spiro[4.4]non-2-ene
CID 10523190

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene (CID 118212175) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene is CC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
The InChIKey is YRKKHOVWVALOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O2S/c1-18(20(23,24)25,21(26,27)28)14-4-6-15(7-5-14)19(12-2-3-13-19)31(29,30)17-10-8-16(22)9-11-17/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene has a molecular weight of 468.43 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene is sourced from PubChem (CID 118212175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).