1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

C22H15Br2NO6S — CID 68542482

About 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 68542482) has the molecular formula C22H15Br2NO6S and a molecular weight of 581.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 68542482
• Molecular Formula: C22H15Br2NO6S
• Molecular Weight: 581.24 g/mol
• Exact Mass: 578.90
• IUPAC Name: 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(C(=Cc1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C22H15Br2NO6S/c23-17-6-1-14(2-7-17)13-32(30,31)21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-20(26)19(11-15)25(28)29/h1-12,26H,13H2
• InChIKey: NFJZLWOIYSGZKY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 114.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.24
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (CID 68542482) is 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is O=C(C(=Cc1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?

The InChIKey is NFJZLWOIYSGZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2NO6S/c23-17-6-1-14(2-7-17)13-32(30,31)21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-20(26)19(11-15)25(28)29/h1-12,26H,13H2.

What are the key properties of 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?

1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 581.24 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 68542482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).