2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C49H68O9S2 — CID 86759933

About 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 86759933) has the molecular formula C49H68O9S2 and a molecular weight of 865.21 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 86759933
• Molecular Formula: C49H68O9S2
• Molecular Weight: 865.21 g/mol
• Exact Mass: 864.43
• IUPAC Name: 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H68O9S2/c1-44-26-28-48(29-27-44)60(50,51)58-42-41-57-40-39-56-38-37-55-36-35-54-34-33-53-32-31-52-30-18-7-5-3-2-4-6-8-19-43-59-49(45-20-12-9-13-21-45,46-22-14-10-15-23-46)47-24-16-11-17-25-47/h9-17,20-29H,2-8,18-19,30-43H2,1H3
• InChIKey: XGCUGYQZDRYGQH-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 98.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.21
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 86759933) is 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is XGCUGYQZDRYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68O9S2/c1-44-26-28-48(29-27-44)60(50,51)58-42-41-57-40-39-56-38-37-55-36-35-54-34-33-53-32-31-52-30-18-7-5-3-2-4-6-8-19-43-59-49(45-20-12-9-13-21-45,46-22-14-10-15-23-46)47-24-16-11-17-25-47/h9-17,20-29H,2-8,18-19,30-43H2,1H3.

What are the key properties of 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 865.21 g/mol, XLogP of 10.04, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86759933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).