(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one

C23H17Cl3O3S — CID 52945687

About (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52945687) has the molecular formula C23H17Cl3O3S and a molecular weight of 479.81 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
• PubChem CID: 52945687
• Molecular Formula: C23H17Cl3O3S
• Molecular Weight: 479.81 g/mol
• Exact Mass: 478.00
• IUPAC Name: (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
• SMILES: Cc1ccc(CS(=O)(=O)/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H17Cl3O3S/c1-15-5-7-16(8-6-15)14-30(28,29)21(13-18-3-2-4-20(25)22(18)26)23(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3/b21-13+
• InChIKey: UVIRMWANRNBIIU-FYJGNVAPSA-N
• XLogP: 6.79
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.81
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (CID 52945687) is (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is Cc1ccc(CS(=O)(=O)/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?

The InChIKey is UVIRMWANRNBIIU-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H17Cl3O3S/c1-15-5-7-16(8-6-15)14-30(28,29)21(13-18-3-2-4-20(25)22(18)26)23(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3/b21-13+.

What are the key properties of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?

(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 479.81 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52945687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).