[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C₂₄H₂₄INO₄S — CID 135052130

About [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 135052130) has the molecular formula C₂₄H₂₄INO₄S and a molecular weight of 549.43 g/mol. Its IUPAC name is [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
• PubChem CID: 135052130
• Molecular Formula: C₂₄H₂₄INO₄S
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.05
• IUPAC Name: [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
• SMILES: CN/C(C)=C(\C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
• InChI: InChI=1S/C24H24INO4S/c1-18-14-16-22(17-15-18)31(28,29)30-25(21-12-8-5-9-13-21)23(19(2)26-3)24(27)20-10-6-4-7-11-20/h4-17,26H,1-3H3/b23-19+
• InChIKey: RSUCZHKZCZLZSV-FCDQGJHFSA-N
• XLogP: 5.33
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?

The IUPAC name of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 135052130) is [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?

The canonical SMILES for [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is CN/C(C)=C(\C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.

What is the InChIKey of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?

The InChIKey is RSUCZHKZCZLZSV-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H24INO4S/c1-18-14-16-22(17-15-18)31(28,29)30-25(21-12-8-5-9-13-21)23(19(2)26-3)24(27)20-10-6-4-7-11-20/h4-17,26H,1-3H3/b23-19+.

What are the key properties of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?

[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 549.43 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135052130 — identifiers, structure, computed properties (public domain)

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