1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate

C20H19F2O8STe- — CID 165156294

About 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate (PubChem CID 165156294) has the molecular formula C20H19F2O8STe- and a molecular weight of 585.03 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate
• PubChem CID: 165156294
• Molecular Formula: C20H19F2O8STe-
• Molecular Weight: 585.03 g/mol
• Exact Mass: 586.98
• IUPAC Name: 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate
• SMILES: CC(C)(C)OC(=O)COc1ccc([Te]c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)cc1
• InChI: InChI=1S/C20H20F2O8STe/c1-19(2,3)30-17(23)12-28-13-4-8-15(9-5-13)32-16-10-6-14(7-11-16)29-18(24)20(21,22)31(25,26)27/h4-11H,12H2,1-3H3,(H,25,26,27)/p-1
• InChIKey: XVFXHKVVZUVIAD-UHFFFAOYSA-M
• XLogP: 1.11
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.03
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate (CID 165156294) is 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate is CC(C)(C)OC(=O)COc1ccc([Te]c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)cc1.

What is the InChIKey of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?

The InChIKey is XVFXHKVVZUVIAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F2O8STe/c1-19(2,3)30-17(23)12-28-13-4-8-15(9-5-13)32-16-10-6-14(7-11-16)29-18(24)20(21,22)31(25,26)27/h4-11H,12H2,1-3H3,(H,25,26,27)/p-1.

What are the key properties of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?

1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate has a molecular weight of 585.03 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 165156294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).