1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid

C10H8F2O6S — CID 159099553

IUPAC1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C10H8F2O6S/c11-10(12,19(15,16)17)6-18-9(14)8(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,17)
InChIKeyDUUQQHHEQXNNAR-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.89
Rot. Bonds5

About 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid

1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid (PubChem CID 159099553) has the molecular formula C10H8F2O6S and a molecular weight of 294.23 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
PubChem CID159099553
Molecular FormulaC10H8F2O6S
Molecular Weight294.23 g/mol
Exact Mass294.00
IUPAC Name1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C10H8F2O6S/c11-10(12,19(15,16)17)6-18-9(14)8(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,17)
InChIKeyDUUQQHHEQXNNAR-UHFFFAOYSA-N
XLogP0.89
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.89
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-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
ethyl 2-oxo-2-phenylacetate
CID 15349
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
carbamoyl 2-oxo-2-phenylacetate
CID 151490508
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid (CID 159099553) is 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid?
The InChIKey is DUUQQHHEQXNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O6S/c11-10(12,19(15,16)17)6-18-9(14)8(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid has a molecular weight of 294.23 g/mol, XLogP of 0.89, 5 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-2-phenylacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 159099553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).