[2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate

C29H19ClN2O6S — CID 126081118

About [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate

[2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 126081118) has the molecular formula C29H19ClN2O6S and a molecular weight of 559.00 g/mol. Its IUPAC name is [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
• PubChem CID: 126081118
• Molecular Formula: C29H19ClN2O6S
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.07
• IUPAC Name: [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
• SMILES: O=C1C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C29H19ClN2O6S/c30-25-19-20(16-17-26(25)38-39(36,37)23-14-8-3-9-15-23)18-24-27(33)31(21-10-4-1-5-11-21)29(35)32(28(24)34)22-12-6-2-7-13-22/h1-19H
• InChIKey: VIKCCSWVKPLGMX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
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-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate?

The IUPAC name of [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate (CID 126081118) is [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate is O=C1C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.

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

The InChIKey is VIKCCSWVKPLGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O6S/c30-25-19-20(16-17-26(25)38-39(36,37)23-14-8-3-9-15-23)18-24-27(33)31(21-10-4-1-5-11-21)29(35)32(28(24)34)22-12-6-2-7-13-22/h1-19H.

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

[2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 559.00 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126081118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).