(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

C22H12ClF5OS — CID 24958555

About (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 24958555) has the molecular formula C22H12ClF5OS and a molecular weight of 454.85 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
• PubChem CID: 24958555
• Molecular Formula: C22H12ClF5OS
• Molecular Weight: 454.85 g/mol
• Exact Mass: 454.02
• IUPAC Name: (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
• SMILES: Cc1ccc(S/C(=C/c2c(F)c(F)c(F)c(F)c2F)C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C22H12ClF5OS/c1-11-2-8-14(9-3-11)30-16(22(29)12-4-6-13(23)7-5-12)10-15-17(24)19(26)21(28)20(27)18(15)25/h2-10H,1H3/b16-10+
• InChIKey: FYKBJSZOTFBVRT-MHWRWJLKSA-N
• XLogP: 7.36
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.85
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 24958555) is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is Cc1ccc(S/C(=C/c2c(F)c(F)c(F)c(F)c2F)C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?

The InChIKey is FYKBJSZOTFBVRT-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H12ClF5OS/c1-11-2-8-14(9-3-11)30-16(22(29)12-4-6-13(23)7-5-12)10-15-17(24)19(26)21(28)20(27)18(15)25/h2-10H,1H3/b16-10+.

What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 454.85 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 24958555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).