4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol

C34H30O6S — CID 20521102

About 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 20521102) has the molecular formula C34H30O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 20521102
• Molecular Formula: C34H30O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.18
• IUPAC Name: 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1cccc(Oc2ccc(S(=O)(=O)c3ccccc3Oc3cccc(C#CC(C)(C)O)c3)cc2)c1
• InChI: InChI=1S/C34H30O6S/c1-33(2,35)21-19-25-9-7-11-28(23-25)39-27-15-17-30(18-16-27)41(37,38)32-14-6-5-13-31(32)40-29-12-8-10-26(24-29)20-22-34(3,4)36/h5-18,23-24,35-36H,1-4H3
• InChIKey: VUUMFOAENNNANZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol (CID 20521102) is 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cccc(Oc2ccc(S(=O)(=O)c3ccccc3Oc3cccc(C#CC(C)(C)O)c3)cc2)c1.

What is the InChIKey of 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?

The InChIKey is VUUMFOAENNNANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6S/c1-33(2,35)21-19-25-9-7-11-28(23-25)39-27-15-17-30(18-16-27)41(37,38)32-14-6-5-13-31(32)40-29-12-8-10-26(24-29)20-22-34(3,4)36/h5-18,23-24,35-36H,1-4H3.

What are the key properties of 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol?

4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 566.68 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 20521102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).