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

C23H13Br3N2O6S — CID 126081916

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

[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126081916) has the molecular formula C23H13Br3N2O6S and a molecular weight of 685.14 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126081916
• Molecular Formula: C23H13Br3N2O6S
• Molecular Weight: 685.14 g/mol
• Exact Mass: 681.80
• IUPAC Name: [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H13Br3N2O6S/c24-14-6-8-16(9-7-14)28-22(30)18(21(29)27-23(28)31)11-13-10-15(25)12-19(26)20(13)34-35(32,33)17-4-2-1-3-5-17/h1-12H,(H,27,29,31)/b18-11+
• InChIKey: WWJBNDLRDKISOG-WOJGMQOQSA-N
• XLogP: 5.41
• 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	685.14
LogP ≤ 5	5.41
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 [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126081916) is [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1.

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

The InChIKey is WWJBNDLRDKISOG-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H13Br3N2O6S/c24-14-6-8-16(9-7-14)28-22(30)18(21(29)27-23(28)31)11-13-10-15(25)12-19(26)20(13)34-35(32,33)17-4-2-1-3-5-17/h1-12H,(H,27,29,31)/b18-11+.

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

[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 685.14 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126081916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).