8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one

C22H30O4SSi — CID 11761565

About 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one

8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 11761565) has the molecular formula C22H30O4SSi and a molecular weight of 418.63 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

• Compound Name: 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
• PubChem CID: 11761565
• Molecular Formula: C22H30O4SSi
• Molecular Weight: 418.63 g/mol
• Exact Mass: 418.16
• IUPAC Name: 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CCCC(S(=O)(=O)c2ccccc2)=C2CC(=O)C=C21
• InChI: InChI=1S/C22H30O4SSi/c1-22(2,3)28(4,5)26-20-12-9-13-21(19-15-16(23)14-18(19)20)27(24,25)17-10-7-6-8-11-17/h6-8,10-11,14,20H,9,12-13,15H2,1-5H3
• InChIKey: QEWBVIUQIILLEM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?

The IUPAC name of 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 11761565) is 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one.

What is the SMILES notation for 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?

The canonical SMILES for 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one is CC(C)(C)[Si](C)(C)OC1CCCC(S(=O)(=O)c2ccccc2)=C2CC(=O)C=C21.

What is the InChIKey of 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?

The InChIKey is QEWBVIUQIILLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4SSi/c1-22(2,3)28(4,5)26-20-12-9-13-21(19-15-16(23)14-18(19)20)27(24,25)17-10-7-6-8-11-17/h6-8,10-11,14,20H,9,12-13,15H2,1-5H3.

What are the key properties of 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?

8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 418.63 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11761565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).