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

C20H29F5OS — CID 19993081

IUPACpentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C20H29F5OS/c1-2-3-4-5-16-26-20-13-10-19(11-14-20,12-15-20)17-6-8-18(9-7-17)27(21,22,23,24)25/h6-9H,2-5,10-16H2,1H3
InChIKeySZNPRNVAKOSUHY-UHFFFAOYSA-N
MW412.51 g/mol
LogP8.29
Rot. Bonds8

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

pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (PubChem CID 19993081) has the molecular formula C20H29F5OS and a molecular weight of 412.51 g/mol. Its IUPAC name is pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
PubChem CID19993081
Molecular FormulaC20H29F5OS
Molecular Weight412.51 g/mol
Exact Mass412.19
IUPAC Namepentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane
SMILESCCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C20H29F5OS/c1-2-3-4-5-16-26-20-13-10-19(11-14-20,12-15-20)17-6-8-18(9-7-17)27(21,22,23,24)25/h6-9H,2-5,10-16H2,1H3
InChIKeySZNPRNVAKOSUHY-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 58.29
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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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane (CID 19993081) is pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is CCCCCCOC12CCC(c3ccc(S(F)(F)(F)(F)F)cc3)(CC1)CC2.
What is the InChIKey of pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
The InChIKey is SZNPRNVAKOSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5OS/c1-2-3-4-5-16-26-20-13-10-19(11-14-20,12-15-20)17-6-8-18(9-7-17)27(21,22,23,24)25/h6-9H,2-5,10-16H2,1H3.
What are the key properties of pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane?
pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane has a molecular weight of 412.51 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 19993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).