4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol

C39H51F3O3S — CID 148672524

About 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol

4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol (PubChem CID 148672524) has the molecular formula C39H51F3O3S and a molecular weight of 656.90 g/mol. Its IUPAC name is 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol
• PubChem CID: 148672524
• Molecular Formula: C39H51F3O3S
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.35
• IUPAC Name: 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCCCCCCCCS(=O)CCCCC(F)(F)F)cc1)c1ccccc1
• InChI: InChI=1S/C39H51F3O3S/c1-2-37(32-18-12-11-13-19-32)38(33-20-24-35(43)25-21-33)34-22-26-36(27-23-34)45-29-15-9-7-5-3-4-6-8-10-16-30-46(44)31-17-14-28-39(40,41)42/h11-13,18-27,43H,2-10,14-17,28-31H2,1H3/b38-37-
• InChIKey: NPZPLHOXUPORJS-DTTHWBISSA-N
• XLogP: 11.52
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol?

The IUPAC name of 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol (CID 148672524) is 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol.

What is the SMILES notation for 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol?

The canonical SMILES for 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCCCCCCCCCCCS(=O)CCCCC(F)(F)F)cc1)c1ccccc1.

What is the InChIKey of 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol?

The InChIKey is NPZPLHOXUPORJS-DTTHWBISSA-N. The full InChI is InChI=1S/C39H51F3O3S/c1-2-37(32-18-12-11-13-19-32)38(33-20-24-35(43)25-21-33)34-22-26-36(27-23-34)45-29-15-9-7-5-3-4-6-8-10-16-30-46(44)31-17-14-28-39(40,41)42/h11-13,18-27,43H,2-10,14-17,28-31H2,1H3/b38-37-.

What are the key properties of 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol?

4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol has a molecular weight of 656.90 g/mol, XLogP of 11.52, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol is sourced from PubChem (CID 148672524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).