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

C23H15BrN2O7S — CID 126070377

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

[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126070377) has the molecular formula C23H15BrN2O7S and a molecular weight of 543.35 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126070377
• Molecular Formula: C23H15BrN2O7S
• Molecular Weight: 543.35 g/mol
• Exact Mass: 541.98
• IUPAC Name: [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1
• InChI: InChI=1S/C23H15BrN2O7S/c24-19-13-14(6-11-20(19)33-34(31,32)17-4-2-1-3-5-17)12-18-21(28)25-23(30)26(22(18)29)15-7-9-16(27)10-8-15/h1-13,27H,(H,25,28,30)/b18-12+
• InChIKey: BCRWCUKIZKGJOY-LDADJPATSA-N
• XLogP: 3.59
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.35
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126070377) is [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1.

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

The InChIKey is BCRWCUKIZKGJOY-LDADJPATSA-N. The full InChI is InChI=1S/C23H15BrN2O7S/c24-19-13-14(6-11-20(19)33-34(31,32)17-4-2-1-3-5-17)12-18-21(28)25-23(30)26(22(18)29)15-7-9-16(27)10-8-15/h1-13,27H,(H,25,28,30)/b18-12+.

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

[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 543.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126070377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).