1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene

C27H24F6O3S — CID 118220813

IUPAC1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H24F6O3S/c1-25(27(31,32)33,36-17-22-23(29)5-4-6-24(22)30)18-7-9-19(10-8-18)26(15-2-3-16-26)37(34,35)21-13-11-20(28)12-14-21/h4-14H,2-3,15-17H2,1H3
InChIKeyHVPMCGYYWYFDPP-UHFFFAOYSA-N
MW542.54 g/mol
LogP7.34
Rot. Bonds7

About 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene

1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118220813) has the molecular formula C27H24F6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118220813
Molecular FormulaC27H24F6O3S
Molecular Weight542.54 g/mol
Exact Mass542.14
IUPAC Name1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H24F6O3S/c1-25(27(31,32)33,36-17-22-23(29)5-4-6-24(22)30)18-7-9-19(10-8-18)26(15-2-3-16-26)37(34,35)21-13-11-20(28)12-14-21/h4-14H,2-3,15-17H2,1H3
InChIKeyHVPMCGYYWYFDPP-UHFFFAOYSA-N
XLogP7.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118220813) is 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is CC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is HVPMCGYYWYFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6O3S/c1-25(27(31,32)33,36-17-22-23(29)5-4-6-24(22)30)18-7-9-19(10-8-18)26(15-2-3-16-26)37(34,35)21-13-11-20(28)12-14-21/h4-14H,2-3,15-17H2,1H3.
What are the key properties of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene has a molecular weight of 542.54 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118220813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).