2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid

C5H7FO4S — CID 105439855

IUPAC2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1CS(=O)(=O)C1
InChIInChI=1S/C5H7FO4S/c6-4(5(7)8)3-1-11(9,10)2-3/h3-4H,1-2H2,(H,7,8)
InChIKeyVQBKJMIEISDWEO-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.55
Rot. Bonds2

About 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid

2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid (PubChem CID 105439855) has the molecular formula C5H7FO4S and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid
PubChem CID105439855
Molecular FormulaC5H7FO4S
Molecular Weight182.17 g/mol
Exact Mass182.00
IUPAC Name2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)C1CS(=O)(=O)C1
InChIInChI=1S/C5H7FO4S/c6-4(5(7)8)3-1-11(9,10)2-3/h3-4H,1-2H2,(H,7,8)
InChIKeyVQBKJMIEISDWEO-UHFFFAOYSA-N
XLogP-0.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dioxo-1lambda6-thietane-3-carboxylic acid
CID 24864054
2-(1,1-Dioxo-1lambda6-thietan-3-yl)acetic acid
CID 71669232
3-Fluoro-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 84768658
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-Fluoro-1,1-dioxothietane-2-carboxylic acid
CID 177369070
2-(Fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
CID 178052665
3-Methanesulfonyl-2-methylbutanoic acid
CID 13952298
4,4-Difluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854509
4-Fluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854510
4-(Fluoromethylsulfonyl)butanoic acid
CID 84718827
4-(Fluoromethylsulfonyl)-2-methylbutanoic acid
CID 84720985
4-(Fluoromethylsulfonyl)-2,2-dimethylbutanoic acid
CID 84723412

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid (CID 105439855) is 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid is O=C(O)C(F)C1CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid?
The InChIKey is VQBKJMIEISDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4S/c6-4(5(7)8)3-1-11(9,10)2-3/h3-4H,1-2H2,(H,7,8).
What are the key properties of 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid?
2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid has a molecular weight of 182.17 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)-2-fluoroacetic acid is sourced from PubChem (CID 105439855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).