[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate

C23H12Br2ClF3N2O4S — CID 126071782

About [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate

[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126071782) has the molecular formula C23H12Br2ClF3N2O4S and a molecular weight of 664.68 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126071782
• Molecular Formula: C23H12Br2ClF3N2O4S
• Molecular Weight: 664.68 g/mol
• Exact Mass: 661.85
• IUPAC Name: [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: N#C/C(=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H12Br2ClF3N2O4S/c24-16-9-13(21(20(25)11-16)35-36(33,34)19-6-4-17(26)5-7-19)8-14(12-30)22(32)31-18-3-1-2-15(10-18)23(27,28)29/h1-11H,(H,31,32)/b14-8+
• InChIKey: RVUWANYMZSCMLF-RIYZIHGNSA-N
• XLogP: 7.20
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 126071782) is [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

What is the SMILES notation for [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

The canonical SMILES for [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate is N#C/C(=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

The InChIKey is RVUWANYMZSCMLF-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H12Br2ClF3N2O4S/c24-16-9-13(21(20(25)11-16)35-36(33,34)19-6-4-17(26)5-7-19)8-14(12-30)22(32)31-18-3-1-2-15(10-18)23(27,28)29/h1-11H,(H,31,32)/b14-8+.

What are the key properties of [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate?

[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 664.68 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126071782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).