[7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane

C26H39F2NO2SSi — CID 101186859

About [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane

[7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane (PubChem CID 101186859) has the molecular formula C26H39F2NO2SSi and a molecular weight of 495.75 g/mol. Its IUPAC name is [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
• PubChem CID: 101186859
• Molecular Formula: C26H39F2NO2SSi
• Molecular Weight: 495.75 g/mol
• Exact Mass: 495.24
• IUPAC Name: [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
• SMILES: CCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC([Si](C(C)C)(C(C)C)C(C)C)=C2C1(F)F
• InChI: InChI=1S/C26H39F2NO2SSi/c1-9-10-23-22-15-29(32(30,31)21-13-11-20(8)12-14-21)16-24(25(22)26(23,27)28)33(17(2)3,18(4)5)19(6)7/h11-14,17-19H,9-10,15-16H2,1-8H3
• InChIKey: AUJZLAMJTIBTCO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?

The IUPAC name of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane (CID 101186859) is [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane.

What is the SMILES notation for [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?

The canonical SMILES for [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane is CCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC([Si](C(C)C)(C(C)C)C(C)C)=C2C1(F)F.

What is the InChIKey of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?

The InChIKey is AUJZLAMJTIBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2NO2SSi/c1-9-10-23-22-15-29(32(30,31)21-13-11-20(8)12-14-21)16-24(25(22)26(23,27)28)33(17(2)3,18(4)5)19(6)7/h11-14,17-19H,9-10,15-16H2,1-8H3.

What are the key properties of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?

[7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane has a molecular weight of 495.75 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7,7-difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 101186859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).