2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

C40H41F7OS — CID 59329474

About 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 59329474) has the molecular formula C40H41F7OS and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• PubChem CID: 59329474
• Molecular Formula: C40H41F7OS
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.28
• IUPAC Name: 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(SCCCC)c(F)c5)c(F)c4)c(F)c3)cc2)CC1
• InChI: InChI=1S/C40H41F7OS/c1-3-5-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-18-32(33(41)20-29)30-21-34(42)38(35(43)22-30)40(46,47)48-31-23-36(44)39(37(45)24-31)49-19-6-4-2/h13-18,20-26H,3-12,19H2,1-2H3
• InChIKey: PXEZTWXPMJJYEF-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The IUPAC name of 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (CID 59329474) is 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(SCCCC)c(F)c5)c(F)c4)c(F)c3)cc2)CC1.

What is the InChIKey of 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The InChIKey is PXEZTWXPMJJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F7OS/c1-3-5-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)29-17-18-32(33(41)20-29)30-21-34(42)38(35(43)22-30)40(46,47)48-31-23-36(44)39(37(45)24-31)49-19-6-4-2/h13-18,20-26H,3-12,19H2,1-2H3.

What are the key properties of 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 702.82 g/mol, XLogP of 13.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 59329474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).