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

C28H24F8O3S — CID 118220887

IUPAC2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene
SMILESCc1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c(F)c1
InChIInChI=1S/C28H24F8O3S/c1-18-4-5-19(24(30)16-18)17-39-26(27(31,32)33,28(34,35)36)21-8-6-20(7-9-21)25(14-2-3-15-25)40(37,38)23-12-10-22(29)11-13-23/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyBTKFYQCMJGBPKB-UHFFFAOYSA-N
MW592.55 g/mol
LogP8.05
Rot. Bonds7

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

2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene (PubChem CID 118220887) has the molecular formula C28H24F8O3S and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene
PubChem CID118220887
Molecular FormulaC28H24F8O3S
Molecular Weight592.55 g/mol
Exact Mass592.13
IUPAC Name2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene
SMILESCc1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c(F)c1
InChIInChI=1S/C28H24F8O3S/c1-18-4-5-19(24(30)16-18)17-39-26(27(31,32)33,28(34,35)36)21-8-6-20(7-9-21)25(14-2-3-15-25)40(37,38)23-12-10-22(29)11-13-23/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyBTKFYQCMJGBPKB-UHFFFAOYSA-N
XLogP8.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene?
The IUPAC name of 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene (CID 118220887) is 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene.
What is the SMILES notation for 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene?
The canonical SMILES for 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene is Cc1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene?
The InChIKey is BTKFYQCMJGBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O3S/c1-18-4-5-19(24(30)16-18)17-39-26(27(31,32)33,28(34,35)36)21-8-6-20(7-9-21)25(14-2-3-15-25)40(37,38)23-12-10-22(29)11-13-23/h4-13,16H,2-3,14-15,17H2,1H3.
What are the key properties of 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene?
2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene has a molecular weight of 592.55 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylbenzene is sourced from PubChem (CID 118220887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).