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

C19H27F5OS — CID 19993333

IUPACpentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C19H27F5OS/c1-2-3-4-15-25-19-12-9-18(10-13-19,11-14-19)16-5-7-17(8-6-16)26(20,21,22,23)24/h5-8H,2-4,9-15H2,1H3
InChIKeyPZTVVBPJAFCUGX-UHFFFAOYSA-N
MW398.48 g/mol
LogP7.90
Rot. Bonds7

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

pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (PubChem CID 19993333) has the molecular formula C19H27F5OS and a molecular weight of 398.48 g/mol. Its IUPAC name is pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
PubChem CID19993333
Molecular FormulaC19H27F5OS
Molecular Weight398.48 g/mol
Exact Mass398.17
IUPAC Namepentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C19H27F5OS/c1-2-3-4-15-25-19-12-9-18(10-13-19,11-14-19)16-5-7-17(8-6-16)26(20,21,22,23)24/h5-8H,2-4,9-15H2,1H3
InChIKeyPZTVVBPJAFCUGX-UHFFFAOYSA-N
XLogP7.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993081
[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
[4-[2-(4-Ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
CID 54131133

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (CID 19993333) is pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is CCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2.
What is the InChIKey of pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The InChIKey is PZTVVBPJAFCUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5OS/c1-2-3-4-15-25-19-12-9-18(10-13-19,11-14-19)16-5-7-17(8-6-16)26(20,21,22,23)24/h5-8H,2-4,9-15H2,1H3.
What are the key properties of pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane has a molecular weight of 398.48 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 19993333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).