hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium

C15H9Cl3F3OS+ — CID 154516738

About hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium

hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium (PubChem CID 154516738) has the molecular formula C15H9Cl3F3OS+ and a molecular weight of 400.66 g/mol. Its IUPAC name is hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium.

Molecular Properties

• Compound Name: hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium
• PubChem CID: 154516738
• Molecular Formula: C15H9Cl3F3OS+
• Molecular Weight: 400.66 g/mol
• Exact Mass: 398.94
• IUPAC Name: hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium
• SMILES: O[S+](/C=C(\c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H9Cl3F3OS/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-23(22)10-4-2-1-3-5-10/h1-8,22H/q+1/b11-8+
• InChIKey: CWJSINZGRZSGCF-DHZHZOJOSA-N
• XLogP: 6.70
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium?

The IUPAC name of hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium (CID 154516738) is hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium.

What is the SMILES notation for hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium?

The canonical SMILES for hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium is O[S+](/C=C(\c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccccc1.

What is the InChIKey of hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium?

The InChIKey is CWJSINZGRZSGCF-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H9Cl3F3OS/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-23(22)10-4-2-1-3-5-10/h1-8,22H/q+1/b11-8+.

What are the key properties of hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium?

hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium has a molecular weight of 400.66 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-phenyl-[(E)-3,3,3-trifluoro-2-(3,4,5-trichlorophenyl)prop-1-enyl]sulfanium is sourced from PubChem (CID 154516738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).