2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid

C3H3F3O5S — CID 57293289

IUPAC2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid
SMILESO=C(OF)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C3H3F3O5S/c4-3(5,2(7)11-6)1-12(8,9)10/h1H2,(H,8,9,10)
InChIKeyFJAPBOCWDULCAP-UHFFFAOYSA-N
MW208.11 g/mol
LogP-0.06
Rot. Bonds3

About 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid

2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid (PubChem CID 57293289) has the molecular formula C3H3F3O5S and a molecular weight of 208.11 g/mol. Its IUPAC name is 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid
PubChem CID57293289
Molecular FormulaC3H3F3O5S
Molecular Weight208.11 g/mol
Exact Mass207.97
IUPAC Name2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid
SMILESO=C(OF)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C3H3F3O5S/c4-3(5,2(7)11-6)1-12(8,9)10/h1H2,(H,8,9,10)
InChIKeyFJAPBOCWDULCAP-UHFFFAOYSA-N
XLogP-0.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 5-0.06
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

3,3,3-Trifluoro-2-fluorosulfonylpropanoic acid
CID 129988474
4-Oxo-4-(trifluoromethoxy)butane-1-sulfonic acid
CID 17907950
3,3-Difluoro-2-fluorosulfonylpropanoic acid
CID 23444749
4,4-Difluoro-2,2-dioxooxathiolan-5-one
CID 58040764
3,4-Difluoro-2,2-dioxooxathiolan-5-one
CID 58040766
1,1,2-Trifluoro-3-hydroxy-3-oxopropane-1-sulfonate
CID 58422439
2,3,3-Trifluoro-3-sulfopropanoic acid
CID 58422440
1,1-Difluoro-3-hydroxy-3-oxopropane-1-sulfonate
CID 59623047
3,3-Difluoro-3-sulfopropanoic acid
CID 59623048
2,2-Difluoro-3-fluorosulfonylpropanoic acid
CID 87176616
1,1,1-Trifluoro-3-methoxy-3-oxopropane-2-sulfonic acid
CID 90268251
3-Fluoro-3-sulfopropanoic acid
CID 149269105

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid (CID 57293289) is 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid is O=C(OF)C(F)(F)CS(=O)(=O)O.
What is the InChIKey of 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid?
The InChIKey is FJAPBOCWDULCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O5S/c4-3(5,2(7)11-6)1-12(8,9)10/h1H2,(H,8,9,10).
What are the key properties of 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid?
2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid has a molecular weight of 208.11 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 57293289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).