2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate

C26H30O12S2 — CID 122677510

About 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate (PubChem CID 122677510) has the molecular formula C26H30O12S2 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
• PubChem CID: 122677510
• Molecular Formula: C26H30O12S2
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.12
• IUPAC Name: 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
• SMILES: C=C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOCCOCCOC(=O)C(=C)OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H30O12S2/c1-19-5-9-23(10-6-19)39(29,30)37-21(3)25(27)35-17-15-33-13-14-34-16-18-36-26(28)22(4)38-40(31,32)24-11-7-20(2)8-12-24/h5-12H,3-4,13-18H2,1-2H3
• InChIKey: PXWKSSHXRVWRQL-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?

The IUPAC name of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate (CID 122677510) is 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate.

What is the SMILES notation for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?

The canonical SMILES for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate is C=C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOCCOCCOC(=O)C(=C)OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?

The InChIKey is PXWKSSHXRVWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O12S2/c1-19-5-9-23(10-6-19)39(29,30)37-21(3)25(27)35-17-15-33-13-14-34-16-18-36-26(28)22(4)38-40(31,32)24-11-7-20(2)8-12-24/h5-12H,3-4,13-18H2,1-2H3.

What are the key properties of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate?

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate has a molecular weight of 598.65 g/mol, XLogP of 2.56, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate is sourced from PubChem (CID 122677510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).