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

C28H22F7NO3S — CID 118220756

IUPAC2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H22F7NO3S/c29-23-11-13-24(14-12-23)40(37,38)25(15-3-4-16-25)21-7-9-22(10-8-21)26(27(30,31)32,28(33,34)35)39-18-20-6-2-1-5-19(20)17-36/h1-2,5-14H,3-4,15-16,18H2
InChIKeySXDNMIOVAAUQPF-UHFFFAOYSA-N
MW585.54 g/mol
LogP7.48
Rot. Bonds7

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

2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile (PubChem CID 118220756) has the molecular formula C28H22F7NO3S and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
PubChem CID118220756
Molecular FormulaC28H22F7NO3S
Molecular Weight585.54 g/mol
Exact Mass585.12
IUPAC Name2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H22F7NO3S/c29-23-11-13-24(14-12-23)40(37,38)25(15-3-4-16-25)21-7-9-22(10-8-21)26(27(30,31)32,28(33,34)35)39-18-20-6-2-1-5-19(20)17-36/h1-2,5-14H,3-4,15-16,18H2
InChIKeySXDNMIOVAAUQPF-UHFFFAOYSA-N
XLogP7.48
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile (CID 118220756) is 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile is N#Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
The InChIKey is SXDNMIOVAAUQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7NO3S/c29-23-11-13-24(14-12-23)40(37,38)25(15-3-4-16-25)21-7-9-22(10-8-21)26(27(30,31)32,28(33,34)35)39-18-20-6-2-1-5-19(20)17-36/h1-2,5-14H,3-4,15-16,18H2.
What are the key properties of 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile?
2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile has a molecular weight of 585.54 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 118220756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).