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

C25H38O4SSi2 — CID 11049257

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

8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 11049257) has the molecular formula C25H38O4SSi2 and a molecular weight of 490.81 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

• Compound Name: 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
• PubChem CID: 11049257
• Molecular Formula: C25H38O4SSi2
• Molecular Weight: 490.81 g/mol
• Exact Mass: 490.20
• IUPAC Name: 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CCCC2=C([Si](C)(C)C)C(=O)CC2=C1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H38O4SSi2/c1-25(2,3)32(7,8)29-22-16-12-15-19-20(17-21(26)24(19)31(4,5)6)23(22)30(27,28)18-13-10-9-11-14-18/h9-11,13-14,22H,12,15-17H2,1-8H3
• InChIKey: ISVUWYBIIKJZSR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.81
LogP ≤ 5	6.44
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-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one?

The IUPAC name of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 11049257) is 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

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

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

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

The InChIKey is ISVUWYBIIKJZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4SSi2/c1-25(2,3)32(7,8)29-22-16-12-15-19-20(17-21(26)24(19)31(4,5)6)23(22)30(27,28)18-13-10-9-11-14-18/h9-11,13-14,22H,12,15-17H2,1-8H3.

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

8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 490.81 g/mol, XLogP of 6.44, 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-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11049257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).