[3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C23H36O3SSi — CID 134905067

About [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134905067) has the molecular formula C23H36O3SSi and a molecular weight of 420.69 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 134905067
• Molecular Formula: C23H36O3SSi
• Molecular Weight: 420.69 g/mol
• Exact Mass: 420.22
• IUPAC Name: [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC(C)=C(C)C1(O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(C)C1
• InChI: InChI=1S/C23H36O3SSi/c1-17(2)19(4)23(26-28(8,9)22(5,6)7)15-18(3)21(16-23)27(24,25)20-13-11-10-12-14-20/h10-14,16,18H,15H2,1-9H3
• InChIKey: TWIFUNLGIHSIIZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 134905067) is [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane is CC(C)=C(C)C1(O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(C)C1.

What is the InChIKey of [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is TWIFUNLGIHSIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3SSi/c1-17(2)19(4)23(26-28(8,9)22(5,6)7)15-18(3)21(16-23)27(24,25)20-13-11-10-12-14-20/h10-14,16,18H,15H2,1-9H3.

What are the key properties of [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

[3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 420.69 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134905067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).