pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane

C17H23F5OS — CID 54495353

IUPACpentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C17H23F5OS/c1-2-13-23-17-10-7-16(8-11-17,9-12-17)14-3-5-15(6-4-14)24(18,19,20,21)22/h3-6H,2,7-13H2,1H3
InChIKeyXYRGBSQKLFWKAM-UHFFFAOYSA-N
MW370.43 g/mol
LogP7.11
Rot. Bonds5

About pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane

pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (PubChem CID 54495353) has the molecular formula C17H23F5OS and a molecular weight of 370.43 g/mol. Its IUPAC name is pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
PubChem CID54495353
Molecular FormulaC17H23F5OS
Molecular Weight370.43 g/mol
Exact Mass370.14
IUPAC Namepentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C17H23F5OS/c1-2-13-23-17-10-7-16(8-11-17,9-12-17)14-3-5-15(6-4-14)24(18,19,20,21)22/h3-6H,2,7-13H2,1H3
InChIKeyXYRGBSQKLFWKAM-UHFFFAOYSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993081
Pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993333
[4-(4-Ethoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 53681604
[4-[1,1,2,2-Tetrafluoro-2-(4-hexoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53687364
Pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53703116
Pentafluoro-[4-(4-octoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 53771225
[4-[1,1,2,2-Tetrafluoro-2-(4-propoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53801573
Pentafluoro-[4-[2-(4-propoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53942689
[4-[2-(4-Ethoxycyclohexyl)ethyl]phenyl]-pentafluoro-lambda6-sulfane
CID 53995978
[4-(4-Butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 54037175
[4-[1,1,2,2-Tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54103759
[4-[1,1,2,2-Tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54113312

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (CID 54495353) is pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is CCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2.
What is the InChIKey of pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The InChIKey is XYRGBSQKLFWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5OS/c1-2-13-23-17-10-7-16(8-11-17,9-12-17)14-3-5-15(6-4-14)24(18,19,20,21)22/h3-6H,2,7-13H2,1H3.
What are the key properties of pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane has a molecular weight of 370.43 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 54495353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).