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

C23H12Cl4N2O6S — CID 126078113

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

[2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126078113) has the molecular formula C23H12Cl4N2O6S and a molecular weight of 586.24 g/mol. Its IUPAC name is [2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126078113
• Molecular Formula: C23H12Cl4N2O6S
• Molecular Weight: 586.24 g/mol
• Exact Mass: 583.92
• IUPAC Name: [2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C23H12Cl4N2O6S/c24-13-5-7-14(8-6-13)36(33,34)35-20-17(26)10-12(11-18(20)27)9-15-21(30)28-23(32)29(22(15)31)19-4-2-1-3-16(19)25/h1-11H,(H,28,30,32)/b15-9+
• InChIKey: LDFINMBJPRICJQ-OQLLNIDSSA-N
• XLogP: 5.73
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	5.73
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-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126078113) is [2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1.

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

The InChIKey is LDFINMBJPRICJQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H12Cl4N2O6S/c24-13-5-7-14(8-6-13)36(33,34)35-20-17(26)10-12(11-18(20)27)9-15-21(30)28-23(32)29(22(15)31)19-4-2-1-3-16(19)25/h1-11H,(H,28,30,32)/b15-9+.

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

[2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 586.24 g/mol, XLogP of 5.73, 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-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126078113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).