tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate

C34H42O8S — CID 171626339

About tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate

tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate (PubChem CID 171626339) has the molecular formula C34H42O8S and a molecular weight of 610.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate
• PubChem CID: 171626339
• Molecular Formula: C34H42O8S
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.26
• IUPAC Name: tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(C(C)C(=O)OC(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C34H42O8S/c1-26-6-18-32(19-7-26)43(36,37)41-25-23-39-21-20-38-22-24-40-31-16-12-29(13-17-31)9-8-28-10-14-30(15-11-28)27(2)33(35)42-34(3,4)5/h6-19,27H,20-25H2,1-5H3/b9-8+
• InChIKey: RCEVOVJVUVGUSQ-CMDGGOBGSA-N
• XLogP: 6.43
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate?

The IUPAC name of tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate (CID 171626339) is tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate is Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(C(C)C(=O)OC(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate?

The InChIKey is RCEVOVJVUVGUSQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H42O8S/c1-26-6-18-32(19-7-26)43(36,37)41-25-23-39-21-20-38-22-24-40-31-16-12-29(13-17-31)9-8-28-10-14-30(15-11-28)27(2)33(35)42-34(3,4)5/h6-19,27H,20-25H2,1-5H3/b9-8+.

What are the key properties of tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate?

tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate has a molecular weight of 610.77 g/mol, XLogP of 6.43, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate is sourced from PubChem (CID 171626339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).