1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene

C26H24F4O3S — CID 118220762

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene
SMILESCC(Oc1ccccc1)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C26H24F4O3S/c1-24(26(28,29)30,33-22-7-3-2-4-8-22)19-9-11-20(12-10-19)25(17-5-6-18-25)34(31,32)23-15-13-21(27)14-16-23/h2-4,7-16H,5-6,17-18H2,1H3
InChIKeyQFWHODZKWRPUJD-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.93
Rot. Bonds6

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene (PubChem CID 118220762) has the molecular formula C26H24F4O3S and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene
PubChem CID118220762
Molecular FormulaC26H24F4O3S
Molecular Weight492.53 g/mol
Exact Mass492.14
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene
SMILESCC(Oc1ccccc1)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C26H24F4O3S/c1-24(26(28,29)30,33-22-7-3-2-4-8-22)19-9-11-20(12-10-19)25(17-5-6-18-25)34(31,32)23-15-13-21(27)14-16-23/h2-4,7-16H,5-6,17-18H2,1H3
InChIKeyQFWHODZKWRPUJD-UHFFFAOYSA-N
XLogP6.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.93
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-trifluoro-2-phenoxypropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene (CID 118220762) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene is CC(Oc1ccccc1)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene?
The InChIKey is QFWHODZKWRPUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4O3S/c1-24(26(28,29)30,33-22-7-3-2-4-8-22)19-9-11-20(12-10-19)25(17-5-6-18-25)34(31,32)23-15-13-21(27)14-16-23/h2-4,7-16H,5-6,17-18H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1-trifluoro-2-phenoxypropan-2-yl)benzene has a molecular weight of 492.53 g/mol, XLogP of 6.93, 6 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-trifluoro-2-phenoxypropan-2-yl)benzene is sourced from PubChem (CID 118220762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).