2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate

C23H18F2O6S2 — CID 154594537

IUPAC2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C23H18F2O6S2/c24-23(25,33(28,29)30)16-31-22(27)15-21(26)17-8-7-13-20(14-17)32(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14H,15-16H2
InChIKeyVFVRAVJOTGGINX-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.04
Rot. Bonds9

About 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate

2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 154594537) has the molecular formula C23H18F2O6S2 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID154594537
Molecular FormulaC23H18F2O6S2
Molecular Weight492.52 g/mol
Exact Mass492.05
IUPAC Name2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C23H18F2O6S2/c24-23(25,33(28,29)30)16-31-22(27)15-21(26)17-8-7-13-20(14-17)32(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14H,15-16H2
InChIKeyVFVRAVJOTGGINX-UHFFFAOYSA-N
XLogP4.04
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
CID 135074397
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
CID 21583019
Ethyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 11268518
Ethyl 3-(4-fluorophenyl)-3-oxo-2-{3-[(trifluoromethyl)thio]benzyl}propanoate
CID 22261799
Ethyl 2-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68789778
Ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68790253
Ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate
CID 68790971
Ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68791414
Ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate
CID 68792258
2-(Cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 87851695

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate (CID 154594537) is 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate is O=C(CC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is VFVRAVJOTGGINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2O6S2/c24-23(25,33(28,29)30)16-31-22(27)15-21(26)17-8-7-13-20(14-17)32(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14H,15-16H2.
What are the key properties of 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate?
2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 492.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 154594537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).