(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one

C21H12Br2F2O3S — CID 52947875

About (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 52947875) has the molecular formula C21H12Br2F2O3S and a molecular weight of 542.20 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one
• PubChem CID: 52947875
• Molecular Formula: C21H12Br2F2O3S
• Molecular Weight: 542.20 g/mol
• Exact Mass: 539.88
• IUPAC Name: (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one
• SMILES: O=C(/C(=C\c1ccc(F)cc1F)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C21H12Br2F2O3S/c22-15-4-1-13(2-5-15)21(26)20(11-14-3-8-17(24)12-19(14)25)29(27,28)18-9-6-16(23)7-10-18/h1-12H/b20-11+
• InChIKey: PQVJEXYLEQBPMH-RGVLZGJSSA-N
• XLogP: 6.19
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.20
LogP ≤ 5	6.19
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-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one (CID 52947875) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1F)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one?

The InChIKey is PQVJEXYLEQBPMH-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H12Br2F2O3S/c22-15-4-1-13(2-5-15)21(26)20(11-14-3-8-17(24)12-19(14)25)29(27,28)18-9-6-16(23)7-10-18/h1-12H/b20-11+.

What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one?

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 542.20 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52947875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).