1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone

C26H22F2O5S — CID 146969296

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone (PubChem CID 146969296) has the molecular formula C26H22F2O5S and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone
• PubChem CID: 146969296
• Molecular Formula: C26H22F2O5S
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.12
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone
• SMILES: CCS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c2)cc1
• InChI: InChI=1S/C26H22F2O5S/c1-2-34(30,31)21-9-6-18(7-10-21)19-5-3-4-17(14-19)15-24(29)25(12-13-25)20-8-11-22-23(16-20)33-26(27,28)32-22/h3-11,14,16H,2,12-13,15H2,1H3
• InChIKey: AMCNRYOMICICIR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone (CID 146969296) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone is CCS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c2)cc1.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone?

The InChIKey is AMCNRYOMICICIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O5S/c1-2-34(30,31)21-9-6-18(7-10-21)19-5-3-4-17(14-19)15-24(29)25(12-13-25)20-8-11-22-23(16-20)33-26(27,28)32-22/h3-11,14,16H,2,12-13,15H2,1H3.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone has a molecular weight of 484.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone is sourced from PubChem (CID 146969296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).