ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate

C28H42O12S2 — CID 126673442

About ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate

ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate (PubChem CID 126673442) has the molecular formula C28H42O12S2 and a molecular weight of 634.77 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
• PubChem CID: 126673442
• Molecular Formula: C28H42O12S2
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.21
• IUPAC Name: ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
• SMILES: CCOS(=O)(=O)c1ccc(C)cc1OCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H42O12S2/c1-4-39-42(31,32)28-10-7-25(3)23-27(28)38-21-19-36-17-15-34-13-11-33-12-14-35-16-18-37-20-22-40-41(29,30)26-8-5-24(2)6-9-26/h5-10,23H,4,11-22H2,1-3H3
• InChIKey: FZCMUOYKHGIAOT-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate?

The IUPAC name of ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate (CID 126673442) is ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate.

What is the SMILES notation for ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate?

The canonical SMILES for ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate?

The InChIKey is FZCMUOYKHGIAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O12S2/c1-4-39-42(31,32)28-10-7-25(3)23-27(28)38-21-19-36-17-15-34-13-11-33-12-14-35-16-18-37-20-22-40-41(29,30)26-8-5-24(2)6-9-26/h5-10,23H,4,11-22H2,1-3H3.

What are the key properties of ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate?

ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate has a molecular weight of 634.77 g/mol, XLogP of 2.90, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 126673442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).