(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C21H16BrFO3S2 — CID 52948115

About (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52948115) has the molecular formula C21H16BrFO3S2 and a molecular weight of 479.39 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 52948115
• Molecular Formula: C21H16BrFO3S2
• Molecular Weight: 479.39 g/mol
• Exact Mass: 477.97
• IUPAC Name: (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
• SMILES: Cc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)s1
• InChI: InChI=1S/C21H16BrFO3S2/c1-14-2-11-19(27-14)12-20(21(24)16-5-7-17(22)8-6-16)28(25,26)13-15-3-9-18(23)10-4-15/h2-12H,13H2,1H3/b20-12+
• InChIKey: NKORTJQXBAYHMX-UDWIEESQSA-N
• XLogP: 5.80
• TPSA: 51.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.39
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 52948115) is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)s1.

What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?

The InChIKey is NKORTJQXBAYHMX-UDWIEESQSA-N. The full InChI is InChI=1S/C21H16BrFO3S2/c1-14-2-11-19(27-14)12-20(21(24)16-5-7-17(22)8-6-16)28(25,26)13-15-3-9-18(23)10-4-15/h2-12H,13H2,1H3/b20-12+.

What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 479.39 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52948115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).