2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid

C6H8F2O6S — CID 87128585

IUPAC2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
SMILESCCC(=O)OC(=O)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C6H8F2O6S/c1-2-4(9)14-5(10)6(7,8)3-15(11,12)13/h2-3H2,1H3,(H,11,12,13)
InChIKeyOGFQGCXQCLBUSB-UHFFFAOYSA-N
MW246.19 g/mol
LogP-0.01
Rot. Bonds4

About 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid

2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid (PubChem CID 87128585) has the molecular formula C6H8F2O6S and a molecular weight of 246.19 g/mol. Its IUPAC name is 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
PubChem CID87128585
Molecular FormulaC6H8F2O6S
Molecular Weight246.19 g/mol
Exact Mass246.00
IUPAC Name2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
SMILESCCC(=O)OC(=O)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C6H8F2O6S/c1-2-4(9)14-5(10)6(7,8)3-15(11,12)13/h2-3H2,1H3,(H,11,12,13)
InChIKeyOGFQGCXQCLBUSB-UHFFFAOYSA-N
XLogP-0.01
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid (CID 87128585) is 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid is CCC(=O)OC(=O)C(F)(F)CS(=O)(=O)O.
What is the InChIKey of 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid?
The InChIKey is OGFQGCXQCLBUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O6S/c1-2-4(9)14-5(10)6(7,8)3-15(11,12)13/h2-3H2,1H3,(H,11,12,13).
What are the key properties of 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid?
2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid has a molecular weight of 246.19 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 87128585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).