2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C32H38O6S — CID 171626343

About 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 171626343) has the molecular formula C32H38O6S and a molecular weight of 550.72 g/mol. Its IUPAC name is 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 171626343
• Molecular Formula: C32H38O6S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.24
• IUPAC Name: 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: CC(=O)C(C)c1ccc(/C=C/c2ccc(CCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C32H38O6S/c1-25-6-18-32(19-7-25)39(34,35)38-24-23-37-22-21-36-20-4-5-28-8-10-29(11-9-28)12-13-30-14-16-31(17-15-30)26(2)27(3)33/h6-19,26H,4-5,20-24H2,1-3H3/b13-12+
• InChIKey: PKJZVEZCPAYFAD-OUKQBFOZSA-N
• XLogP: 6.23
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 171626343) is 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate is CC(=O)C(C)c1ccc(/C=C/c2ccc(CCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is PKJZVEZCPAYFAD-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H38O6S/c1-25-6-18-32(19-7-25)39(34,35)38-24-23-37-22-21-36-20-4-5-28-8-10-29(11-9-28)12-13-30-14-16-31(17-15-30)26(2)27(3)33/h6-19,26H,4-5,20-24H2,1-3H3/b13-12+.

What are the key properties of 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 550.72 g/mol, XLogP of 6.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[(E)-2-[4-(3-oxobutan-2-yl)phenyl]ethenyl]phenyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171626343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).