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

C27H20F7NO3S — CID 118220760

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H20F7NO3S/c28-21-9-13-23(14-10-21)39(36,37)24(15-1-2-16-24)19-5-7-20(8-6-19)25(26(29,30)31,27(32,33)34)38-22-11-3-18(17-35)4-12-22/h3-14H,1-2,15-16H2
InChIKeyAPSYFJIPHYBIFO-UHFFFAOYSA-N
MW571.51 g/mol
LogP7.34
Rot. Bonds6

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

4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile (PubChem CID 118220760) has the molecular formula C27H20F7NO3S and a molecular weight of 571.51 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile
PubChem CID118220760
Molecular FormulaC27H20F7NO3S
Molecular Weight571.51 g/mol
Exact Mass571.11
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H20F7NO3S/c28-21-9-13-23(14-10-21)39(36,37)24(15-1-2-16-24)19-5-7-20(8-6-19)25(26(29,30)31,27(32,33)34)38-22-11-3-18(17-35)4-12-22/h3-14H,1-2,15-16H2
InChIKeyAPSYFJIPHYBIFO-UHFFFAOYSA-N
XLogP7.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile (CID 118220760) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile is N#Cc1ccc(OC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile?
The InChIKey is APSYFJIPHYBIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F7NO3S/c28-21-9-13-23(14-10-21)39(36,37)24(15-1-2-16-24)19-5-7-20(8-6-19)25(26(29,30)31,27(32,33)34)38-22-11-3-18(17-35)4-12-22/h3-14H,1-2,15-16H2.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile?
4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile has a molecular weight of 571.51 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118220760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).