8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one

C28H34O4SSi — CID 11038342

About 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one

8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 11038342) has the molecular formula C28H34O4SSi and a molecular weight of 494.73 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

• Compound Name: 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
• PubChem CID: 11038342
• Molecular Formula: C28H34O4SSi
• Molecular Weight: 494.73 g/mol
• Exact Mass: 494.19
• IUPAC Name: 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CCCC2=C(c3ccccc3)C(=O)CC2=C1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H34O4SSi/c1-28(2,3)34(4,5)32-25-18-12-17-22-23(19-24(29)26(22)20-13-8-6-9-14-20)27(25)33(30,31)21-15-10-7-11-16-21/h6-11,13-16,25H,12,17-19H2,1-5H3
• InChIKey: NKBWWZHMHDBCOI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.73
LogP ≤ 5	6.72
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)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?

The IUPAC name of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 11038342) is 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

What is the SMILES notation for 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?

The canonical SMILES for 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is CC(C)(C)[Si](C)(C)OC1CCCC2=C(c3ccccc3)C(=O)CC2=C1S(=O)(=O)c1ccccc1.

What is the InChIKey of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?

The InChIKey is NKBWWZHMHDBCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4SSi/c1-28(2,3)34(4,5)32-25-18-12-17-22-23(19-24(29)26(22)20-13-8-6-9-14-20)27(25)33(30,31)21-15-10-7-11-16-21/h6-11,13-16,25H,12,17-19H2,1-5H3.

What are the key properties of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?

8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 494.73 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11038342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).