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

C10H10F2O5S — CID 59318562

IUPAC1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
SMILESO=C(Cc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H10F2O5S/c11-10(12,18(14,15)16)7-17-9(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15,16)
InChIKeyRYERQDCPIGCGPL-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.25
Rot. Bonds5

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

1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid (PubChem CID 59318562) has the molecular formula C10H10F2O5S and a molecular weight of 280.25 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
PubChem CID59318562
Molecular FormulaC10H10F2O5S
Molecular Weight280.25 g/mol
Exact Mass280.02
IUPAC Name1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
SMILESO=C(Cc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H10F2O5S/c11-10(12,18(14,15)16)7-17-9(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15,16)
InChIKeyRYERQDCPIGCGPL-UHFFFAOYSA-N
XLogP1.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
ethyl 2-phenylacetate
CID 7590
[2-[(2-chloroacetyl)amino]-2-methylpropyl] 2-phenylacetate
CID 91568309
ethyl 2-phenylacetate;hydrate
CID 141257001
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
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-phenylacetyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid (CID 59318562) is 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid is O=C(Cc1ccccc1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid?
The InChIKey is RYERQDCPIGCGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5S/c11-10(12,18(14,15)16)7-17-9(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid has a molecular weight of 280.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 59318562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).