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

C23H13Cl3N2O6S — CID 126072070

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

[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126072070) has the molecular formula C23H13Cl3N2O6S and a molecular weight of 551.79 g/mol. Its IUPAC name is [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126072070
• Molecular Formula: C23H13Cl3N2O6S
• Molecular Weight: 551.79 g/mol
• Exact Mass: 549.96
• IUPAC Name: [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H13Cl3N2O6S/c24-14-3-8-17(9-4-14)35(32,33)34-16-6-1-13(2-7-16)11-18-21(29)27-23(31)28(22(18)30)15-5-10-19(25)20(26)12-15/h1-12H,(H,27,29,31)/b18-11+
• InChIKey: IVIZLOBOXCOBAW-WOJGMQOQSA-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 [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126072070) is [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is IVIZLOBOXCOBAW-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H13Cl3N2O6S/c24-14-3-8-17(9-4-14)35(32,33)34-16-6-1-13(2-7-16)11-18-21(29)27-23(31)28(22(18)30)15-5-10-19(25)20(26)12-15/h1-12H,(H,27,29,31)/b18-11+.

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

[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate 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 [4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126072070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).