3,3-difluoro-3-sulfopropanoic acid

C3H4F2O5S — CID 59623048

IUPAC3,3-difluoro-3-sulfopropanoic acid
SMILESO=C(O)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H4F2O5S/c4-3(5,1-2(6)7)11(8,9)10/h1H2,(H,6,7)(H,8,9,10)
InChIKeyOQZZATAYDDRTDI-UHFFFAOYSA-N
MW190.12 g/mol
LogP-0.06
Rot. Bonds3

About 3,3-difluoro-3-sulfopropanoic acid

3,3-difluoro-3-sulfopropanoic acid (PubChem CID 59623048) has the molecular formula C3H4F2O5S and a molecular weight of 190.12 g/mol. Its IUPAC name is 3,3-difluoro-3-sulfopropanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-sulfopropanoic acid
PubChem CID59623048
Molecular FormulaC3H4F2O5S
Molecular Weight190.12 g/mol
Exact Mass189.97
IUPAC Name3,3-difluoro-3-sulfopropanoic acid
SMILESO=C(O)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H4F2O5S/c4-3(5,1-2(6)7)11(8,9)10/h1H2,(H,6,7)(H,8,9,10)
InChIKeyOQZZATAYDDRTDI-UHFFFAOYSA-N
XLogP-0.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluoro-3-fluorosulfonylpropanoic acid
CID 22389891
2,2,3,3-Tetrafluoro-3-sulfopropanoic acid
CID 23312486
3,3-Difluoro-2-fluorosulfonylpropanoic acid
CID 23444749
2,2-Difluoro-3-fluorooxy-3-oxopropane-1-sulfonic acid
CID 57293289
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
2,2-Difluoro-3-fluorosulfonylpropanoic acid
CID 87176616
2,3,3,3-Tetrafluoro-2-sulfopropanoic acid
CID 87764157
Propanoic acid;trifluoromethanesulfonic acid
CID 87886700
4-Chlorosulfonyl-4,4-difluorobutanoic acid
CID 88677459
2,2,3,3-Tetrafluoro-3-fluorooxysulfonylpropanoic acid
CID 88728147

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-sulfopropanoic acid?
The IUPAC name of 3,3-difluoro-3-sulfopropanoic acid (CID 59623048) is 3,3-difluoro-3-sulfopropanoic acid.
What is the SMILES notation for 3,3-difluoro-3-sulfopropanoic acid?
The canonical SMILES for 3,3-difluoro-3-sulfopropanoic acid is O=C(O)CC(F)(F)S(=O)(=O)O.
What is the InChIKey of 3,3-difluoro-3-sulfopropanoic acid?
The InChIKey is OQZZATAYDDRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2O5S/c4-3(5,1-2(6)7)11(8,9)10/h1H2,(H,6,7)(H,8,9,10).
What are the key properties of 3,3-difluoro-3-sulfopropanoic acid?
3,3-difluoro-3-sulfopropanoic acid has a molecular weight of 190.12 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-sulfopropanoic acid is sourced from PubChem (CID 59623048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).