2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C42H54O15S3 — CID 10328359

About 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 10328359) has the molecular formula C42H54O15S3 and a molecular weight of 895.08 g/mol. Its IUPAC name is 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 10328359
• Molecular Formula: C42H54O15S3
• Molecular Weight: 895.08 g/mol
• Exact Mass: 894.26
• IUPAC Name: 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCc2cc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)cc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1
• InChI: InChI=1S/C42H54O15S3/c1-34-4-10-40(11-5-34)58(43,44)55-25-22-49-16-19-52-31-37-28-38(32-53-20-17-50-23-26-56-59(45,46)41-12-6-35(2)7-13-41)30-39(29-37)33-54-21-18-51-24-27-57-60(47,48)42-14-8-36(3)9-15-42/h4-15,28-30H,16-27,31-33H2,1-3H3
• InChIKey: GNNWKBUGWWZQGH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.08
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 10328359) is 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCc2cc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)cc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1.

What is the InChIKey of 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is GNNWKBUGWWZQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O15S3/c1-34-4-10-40(11-5-34)58(43,44)55-25-22-49-16-19-52-31-37-28-38(32-53-20-17-50-23-26-56-59(45,46)41-12-6-35(2)7-13-41)30-39(29-37)33-54-21-18-51-24-27-57-60(47,48)42-14-8-36(3)9-15-42/h4-15,28-30H,16-27,31-33H2,1-3H3.

What are the key properties of 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 895.08 g/mol, XLogP of 5.43, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10328359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).