1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid

C5H9FO5S — CID 90268260

IUPAC1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
SMILESCCOC(=O)C(C)(F)S(=O)(=O)O
InChIInChI=1S/C5H9FO5S/c1-3-11-4(7)5(2,6)12(8,9)10/h3H2,1-2H3,(H,8,9,10)
InChIKeyUFCHHBZVHADOPW-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.12
Rot. Bonds3

About 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid

1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid (PubChem CID 90268260) has the molecular formula C5H9FO5S and a molecular weight of 200.19 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
PubChem CID90268260
Molecular FormulaC5H9FO5S
Molecular Weight200.19 g/mol
Exact Mass200.02
IUPAC Name1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
SMILESCCOC(=O)C(C)(F)S(=O)(=O)O
InChIInChI=1S/C5H9FO5S/c1-3-11-4(7)5(2,6)12(8,9)10/h3H2,1-2H3,(H,8,9,10)
InChIKeyUFCHHBZVHADOPW-UHFFFAOYSA-N
XLogP0.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.12
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

ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
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ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid?
The IUPAC name of 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid (CID 90268260) is 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid is CCOC(=O)C(C)(F)S(=O)(=O)O.
What is the InChIKey of 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid?
The InChIKey is UFCHHBZVHADOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO5S/c1-3-11-4(7)5(2,6)12(8,9)10/h3H2,1-2H3,(H,8,9,10).
What are the key properties of 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid?
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid has a molecular weight of 200.19 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 90268260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).