2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate

C22H18F2O6S2 — CID 154594594

IUPAC2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H18F2O6S2/c23-22(24,32(26,27)28)16-30-21(25)15-29-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyZEFUKCQYSXRSRV-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.84
Rot. Bonds9

About 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate

2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 154594594) has the molecular formula C22H18F2O6S2 and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
PubChem CID154594594
Molecular FormulaC22H18F2O6S2
Molecular Weight480.51 g/mol
Exact Mass480.05
IUPAC Name2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H18F2O6S2/c23-22(24,32(26,27)28)16-30-21(25)15-29-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyZEFUKCQYSXRSRV-UHFFFAOYSA-N
XLogP3.84
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate (CID 154594594) is 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is ZEFUKCQYSXRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O6S2/c23-22(24,32(26,27)28)16-30-21(25)15-29-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2.
What are the key properties of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 480.51 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 154594594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).