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

C21H31F5OS — CID 54218059

IUPACpentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C21H31F5OS/c1-2-3-4-5-6-17-27-21-14-11-20(12-15-21,13-16-21)18-7-9-19(10-8-18)28(22,23,24,25)26/h7-10H,2-6,11-17H2,1H3
InChIKeyQAOULGBKPIJJKK-UHFFFAOYSA-N
MW426.54 g/mol
LogP8.68
Rot. Bonds9

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

pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (PubChem CID 54218059) has the molecular formula C21H31F5OS and a molecular weight of 426.54 g/mol. Its IUPAC name is pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
PubChem CID54218059
Molecular FormulaC21H31F5OS
Molecular Weight426.54 g/mol
Exact Mass426.20
IUPAC Namepentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C21H31F5OS/c1-2-3-4-5-6-17-27-21-14-11-20(12-15-21,13-16-21)18-7-9-19(10-8-18)28(22,23,24,25)26/h7-10H,2-6,11-17H2,1H3
InChIKeyQAOULGBKPIJJKK-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (CID 54218059) is pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is CCCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2.
What is the InChIKey of pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The InChIKey is QAOULGBKPIJJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5OS/c1-2-3-4-5-6-17-27-21-14-11-20(12-15-21,13-16-21)18-7-9-19(10-8-18)28(22,23,24,25)26/h7-10H,2-6,11-17H2,1H3.
What are the key properties of pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane has a molecular weight of 426.54 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 54218059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).