1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid

C11H10F2O6S — CID 159099558

IUPAC1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
SMILESO=C(Cc1ccccc1)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H10F2O6S/c12-11(13,20(16,17)18)7-19-10(15)9(14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17,18)
InChIKeyVSGCNRXIXZIDIY-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.82
Rot. Bonds6

About 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid

1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid (PubChem CID 159099558) has the molecular formula C11H10F2O6S and a molecular weight of 308.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
PubChem CID159099558
Molecular FormulaC11H10F2O6S
Molecular Weight308.26 g/mol
Exact Mass308.02
IUPAC Name1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
SMILESO=C(Cc1ccccc1)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H10F2O6S/c12-11(13,20(16,17)18)7-19-10(15)9(14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17,18)
InChIKeyVSGCNRXIXZIDIY-UHFFFAOYSA-N
XLogP0.82
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
phenyl 2-oxo-3-phenylpropanoate
CID 57172801
CID 86669082
CID 86669082
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
nitro 2-oxo-3-phenylpropanoate
CID 54202175

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid (CID 159099558) is 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid is O=C(Cc1ccccc1)C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid?
The InChIKey is VSGCNRXIXZIDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O6S/c12-11(13,20(16,17)18)7-19-10(15)9(14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid has a molecular weight of 308.26 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid is sourced from PubChem (CID 159099558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).