[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

C23H13Cl3N2O6S — CID 126076053

About [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126076053) has the molecular formula C23H13Cl3N2O6S and a molecular weight of 551.79 g/mol. Its IUPAC name is [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126076053
• Molecular Formula: C23H13Cl3N2O6S
• Molecular Weight: 551.79 g/mol
• Exact Mass: 549.96
• IUPAC Name: [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C23H13Cl3N2O6S/c24-14-5-4-6-15(12-14)28-22(30)17(21(29)27-23(28)31)9-13-10-18(25)20(19(26)11-13)34-35(32,33)16-7-2-1-3-8-16/h1-12H,(H,27,29,31)/b17-9+
• InChIKey: WXGMLDCWVKVPRC-RQZCQDPDSA-N
• XLogP: 5.08
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.79
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126076053) is [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

What is the SMILES notation for [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The canonical SMILES for [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1.

What is the InChIKey of [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The InChIKey is WXGMLDCWVKVPRC-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H13Cl3N2O6S/c24-14-5-4-6-15(12-14)28-22(30)17(21(29)27-23(28)31)9-13-10-18(25)20(19(26)11-13)34-35(32,33)16-7-2-1-3-8-16/h1-12H,(H,27,29,31)/b17-9+.

What are the key properties of [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 551.79 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126076053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).