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

C22H31F5OS — CID 88523482

IUPACpentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F5OS/c1-2-3-4-5-6-7-18-28-21-14-10-19(11-15-21)8-9-20-12-16-22(17-13-20)29(23,24,25,26)27/h12-13,16-17,19,21H,2-7,10-11,14-15,18H2,1H3
InChIKeyGYBRMQYRAMJMNE-UHFFFAOYSA-N
MW438.55 g/mol
LogP8.63
Rot. Bonds9

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

pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (PubChem CID 88523482) has the molecular formula C22H31F5OS and a molecular weight of 438.55 g/mol. Its IUPAC name is pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
PubChem CID88523482
Molecular FormulaC22H31F5OS
Molecular Weight438.55 g/mol
Exact Mass438.20
IUPAC Namepentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F5OS/c1-2-3-4-5-6-7-18-28-21-14-10-19(11-15-21)8-9-20-12-16-22(17-13-20)29(23,24,25,26)27/h12-13,16-17,19,21H,2-7,10-11,14-15,18H2,1H3
InChIKeyGYBRMQYRAMJMNE-UHFFFAOYSA-N
XLogP8.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 58.63
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-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (CID 88523482) is pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is CCCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The InChIKey is GYBRMQYRAMJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5OS/c1-2-3-4-5-6-7-18-28-21-14-10-19(11-15-21)8-9-20-12-16-22(17-13-20)29(23,24,25,26)27/h12-13,16-17,19,21H,2-7,10-11,14-15,18H2,1H3.
What are the key properties of pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane has a molecular weight of 438.55 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 88523482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).