[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate

C21H19F5O6S — CID 164975678

About [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate

[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate (PubChem CID 164975678) has the molecular formula C21H19F5O6S and a molecular weight of 494.43 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
• PubChem CID: 164975678
• Molecular Formula: C21H19F5O6S
• Molecular Weight: 494.43 g/mol
• Exact Mass: 494.08
• IUPAC Name: [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
• SMILES: O=C(Cc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)(F)F
• InChI: InChI=1S/C21H19F5O6S/c22-20(23,24)18(14-19(30-11-12-31-19)16-9-5-2-6-10-16)32-33(28,29)21(25,26)17(27)13-15-7-3-1-4-8-15/h1-10,18H,11-14H2
• InChIKey: DSYSBDRACXXCRC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?

The IUPAC name of [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate (CID 164975678) is [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate.

What is the SMILES notation for [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?

The canonical SMILES for [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate is O=C(Cc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)(F)F.

What is the InChIKey of [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?

The InChIKey is DSYSBDRACXXCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5O6S/c22-20(23,24)18(14-19(30-11-12-31-19)16-9-5-2-6-10-16)32-33(28,29)21(25,26)17(27)13-15-7-3-1-4-8-15/h1-10,18H,11-14H2.

What are the key properties of [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?

[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate has a molecular weight of 494.43 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate is sourced from PubChem (CID 164975678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).