tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

C36H56O14S — CID 166148498

About tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 166148498) has the molecular formula C36H56O14S and a molecular weight of 744.90 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
• PubChem CID: 166148498
• Molecular Formula: C36H56O14S
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.34
• IUPAC Name: tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C36H56O14S/c1-31-5-11-34(12-6-31)51(38,39)49-30-28-47-26-24-45-22-20-43-18-16-41-14-13-40-15-17-42-19-21-44-23-25-46-27-29-48-33-9-7-32(8-10-33)35(37)50-36(2,3)4/h5-12H,13-30H2,1-4H3
• InChIKey: IZRGEJXKIOPBKD-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

The IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 166148498) is tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

The InChIKey is IZRGEJXKIOPBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O14S/c1-31-5-11-34(12-6-31)51(38,39)49-30-28-47-26-24-45-22-20-43-18-16-41-14-13-40-15-17-42-19-21-44-23-25-46-27-29-48-33-9-7-32(8-10-33)35(37)50-36(2,3)4/h5-12H,13-30H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?

tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 744.90 g/mol, XLogP of 3.87, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 166148498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).