pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane

C20H27F5OS — CID 88523410

IUPACpentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F5OS/c1-2-3-4-5-16-26-19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)27(21,22,23,24)25/h10-11,14-15,17,19H,2-5,8-9,12-13,16H2,1H3
InChIKeyLKACZDOCPYOKHY-UHFFFAOYSA-N
MW410.49 g/mol
LogP7.85
Rot. Bonds7

About pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane

pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (PubChem CID 88523410) has the molecular formula C20H27F5OS and a molecular weight of 410.49 g/mol. Its IUPAC name is pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
PubChem CID88523410
Molecular FormulaC20H27F5OS
Molecular Weight410.49 g/mol
Exact Mass410.17
IUPAC Namepentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F5OS/c1-2-3-4-5-16-26-19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)27(21,22,23,24)25/h10-11,14-15,17,19H,2-5,8-9,12-13,16H2,1H3
InChIKeyLKACZDOCPYOKHY-UHFFFAOYSA-N
XLogP7.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (CID 88523410) is pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is CCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The InChIKey is LKACZDOCPYOKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5OS/c1-2-3-4-5-16-26-19-12-8-17(9-13-19)6-7-18-10-14-20(15-11-18)27(21,22,23,24)25/h10-11,14-15,17,19H,2-5,8-9,12-13,16H2,1H3.
What are the key properties of pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane has a molecular weight of 410.49 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 88523410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).