[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C22H14Cl2N2O5S — CID 126078705

About [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126078705) has the molecular formula C22H14Cl2N2O5S and a molecular weight of 489.34 g/mol. Its IUPAC name is [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• PubChem CID: 126078705
• Molecular Formula: C22H14Cl2N2O5S
• Molecular Weight: 489.34 g/mol
• Exact Mass: 488.00
• IUPAC Name: [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• SMILES: N#C/C(=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C22H14Cl2N2O5S/c23-16-11-14(10-15(13-25)22(28)26-17-6-8-18(27)9-7-17)21(20(24)12-16)31-32(29,30)19-4-2-1-3-5-19/h1-12,27H,(H,26,28)/b15-10+
• InChIKey: NBESZKALUVFLOA-XNTDXEJSSA-N
• XLogP: 5.01
• TPSA: 116.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.34
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The IUPAC name of [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126078705) is [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

What is the SMILES notation for [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The canonical SMILES for [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(O)cc1.

What is the InChIKey of [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The InChIKey is NBESZKALUVFLOA-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H14Cl2N2O5S/c23-16-11-14(10-15(13-25)22(28)26-17-6-8-18(27)9-7-17)21(20(24)12-16)31-32(29,30)19-4-2-1-3-5-19/h1-12,27H,(H,26,28)/b15-10+.

What are the key properties of [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 489.34 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126078705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).