[3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane

C23H38O3SSi — CID 10574264

About [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane

[3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10574264) has the molecular formula C23H38O3SSi and a molecular weight of 422.71 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 10574264
• Molecular Formula: C23H38O3SSi
• Molecular Weight: 422.71 g/mol
• Exact Mass: 422.23
• IUPAC Name: [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)C(CO[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C23H38O3SSi/c1-18-14-15-19(16-26-28(7,8)22(2,3)4)23(5,6)21(18)17-27(24,25)20-12-10-9-11-13-20/h9-13,19H,14-17H2,1-8H3
• InChIKey: TYHPBVJGBZPCIF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.71
LogP ≤ 5	6.23
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-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane (CID 10574264) is [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane is CC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)C(CO[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is TYHPBVJGBZPCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3SSi/c1-18-14-15-19(16-26-28(7,8)22(2,3)4)23(5,6)21(18)17-27(24,25)20-12-10-9-11-13-20/h9-13,19H,14-17H2,1-8H3.

What are the key properties of [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane?

[3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 422.71 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzenesulfonylmethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10574264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).