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

C21H19F7O3S — CID 118220811

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
SMILESCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H19F7O3S/c1-31-19(20(23,24)25,21(26,27)28)15-6-4-14(5-7-15)18(12-2-3-13-18)32(29,30)17-10-8-16(22)9-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyWRXRCDCZKADEPR-UHFFFAOYSA-N
MW484.43 g/mol
LogP6.04
Rot. Bonds5

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

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene (PubChem CID 118220811) has the molecular formula C21H19F7O3S and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
PubChem CID118220811
Molecular FormulaC21H19F7O3S
Molecular Weight484.43 g/mol
Exact Mass484.09
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
SMILESCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H19F7O3S/c1-31-19(20(23,24)25,21(26,27)28)15-6-4-14(5-7-15)18(12-2-3-13-18)32(29,30)17-10-8-16(22)9-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyWRXRCDCZKADEPR-UHFFFAOYSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene (CID 118220811) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene is COC(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-methoxypropan-2-yl)benzene?
The InChIKey is WRXRCDCZKADEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O3S/c1-31-19(20(23,24)25,21(26,27)28)15-6-4-14(5-7-15)18(12-2-3-13-18)32(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-methoxypropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene has a molecular weight of 484.43 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-methoxypropan-2-yl)benzene is sourced from PubChem (CID 118220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).