4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate

C26H32N2O7S — CID 174057909

About 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate

4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 174057909) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 174057909
• Molecular Formula: C26H32N2O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.19
• IUPAC Name: 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(COc1ccc(OC)cc1)CN1C=CN(C)C1.C=Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C18H24N2O4.C8H8O3S/c1-14(2)18(21)24-17(11-20-10-9-19(3)13-20)12-23-16-7-5-15(22-4)6-8-16;1-2-7-3-5-8(6-4-7)12(9,10)11/h5-10,17H,1,11-13H2,2-4H3;2-6H,1H2,(H,9,10,11)
• InChIKey: ORBPLOZWNLYZNE-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate?

The IUPAC name of 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate (CID 174057909) is 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COc1ccc(OC)cc1)CN1C=CN(C)C1.C=Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate?

The InChIKey is ORBPLOZWNLYZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.C8H8O3S/c1-14(2)18(21)24-17(11-20-10-9-19(3)13-20)12-23-16-7-5-15(22-4)6-8-16;1-2-7-3-5-8(6-4-7)12(9,10)11/h5-10,17H,1,11-13H2,2-4H3;2-6H,1H2,(H,9,10,11).

What are the key properties of 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate?

4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 516.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenylbenzenesulfonic acid;[1-(4-methoxyphenoxy)-3-(3-methyl-2H-imidazol-1-yl)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 174057909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).