pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane

C27H37F5OS — CID 88523413

IUPACpentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
SMILESCCCCCCCCC1CCC(c2ccc(COc3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H37F5OS/c1-2-3-4-5-6-7-8-22-9-13-24(14-10-22)25-15-11-23(12-16-25)21-33-26-17-19-27(20-18-26)34(28,29,30,31)32/h11-12,15-20,22,24H,2-10,13-14,21H2,1H3
InChIKeyKVYSXBJNVIIUNY-UHFFFAOYSA-N
MW504.65 g/mol
LogP10.95
Rot. Bonds12

About pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane

pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane (PubChem CID 88523413) has the molecular formula C27H37F5OS and a molecular weight of 504.65 g/mol. Its IUPAC name is pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
PubChem CID88523413
Molecular FormulaC27H37F5OS
Molecular Weight504.65 g/mol
Exact Mass504.25
IUPAC Namepentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
SMILESCCCCCCCCC1CCC(c2ccc(COc3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H37F5OS/c1-2-3-4-5-6-7-8-22-9-13-24(14-10-22)25-15-11-23(12-16-25)21-33-26-17-19-27(20-18-26)34(28,29,30,31)32/h11-12,15-20,22,24H,2-10,13-14,21H2,1H3
InChIKeyKVYSXBJNVIIUNY-UHFFFAOYSA-N
XLogP10.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 510.95
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-(4-octylcyclohexyl)phenyl]methoxy]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

Related Compounds

pentafluoro-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523486
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 19021199
pentafluoro-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
CID 54316605
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
CID 173376017
4-[[4-(4-butylcyclohexyl)phenoxy]methyl]-1,2-difluorobenzene
CID 67799683
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane (CID 88523413) is pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane is CCCCCCCCC1CCC(c2ccc(COc3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane?
The InChIKey is KVYSXBJNVIIUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F5OS/c1-2-3-4-5-6-7-8-22-9-13-24(14-10-22)25-15-11-23(12-16-25)21-33-26-17-19-27(20-18-26)34(28,29,30,31)32/h11-12,15-20,22,24H,2-10,13-14,21H2,1H3.
What are the key properties of pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane?
pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane has a molecular weight of 504.65 g/mol, XLogP of 10.95, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane is sourced from PubChem (CID 88523413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).