3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid

C5H7FO4S — CID 105439854

IUPAC3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid
SMILESO=C(O)C1(CF)CS(=O)(=O)C1
InChIInChI=1S/C5H7FO4S/c6-1-5(4(7)8)2-11(9,10)3-5/h1-3H2,(H,7,8)
InChIKeyBMPSKRYTTOHSEM-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.54
Rot. Bonds2

About 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid

3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid (PubChem CID 105439854) has the molecular formula C5H7FO4S and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid
PubChem CID105439854
Molecular FormulaC5H7FO4S
Molecular Weight182.17 g/mol
Exact Mass182.00
IUPAC Name3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid
SMILESO=C(O)C1(CF)CS(=O)(=O)C1
InChIInChI=1S/C5H7FO4S/c6-1-5(4(7)8)2-11(9,10)3-5/h1-3H2,(H,7,8)
InChIKeyBMPSKRYTTOHSEM-UHFFFAOYSA-N
XLogP-0.54
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 ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
1,1-Dioxo-1lambda6-thietane-3-carboxylic acid
CID 24864054
1,1-Dioxo-3-(trifluoromethyl)-1lambda6-thietane-3-carboxylic acid
CID 105471915
2-Fluoro-1,1-dioxothietane-2-carboxylic acid
CID 177369070
2-(Fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
CID 178052665
3-(Difluoromethylsulfonyl)propanoic acid
CID 43423301
3-(2-Fluoroethylsulfonyl)propanoic acid
CID 80694397
3-(3-Fluoropropylsulfonyl)propanoic acid
CID 81105443
2-(3-Fluoropropylsulfonyl)-2-methylpropanoic acid
CID 81230419
3-(Fluoromethylsulfonyl)propanoic acid
CID 84653674
2-(2-Fluoro-2-methylpropyl)sulfonylpropanoic acid
CID 84679051

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid (CID 105439854) is 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid is O=C(O)C1(CF)CS(=O)(=O)C1.
What is the InChIKey of 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid?
The InChIKey is BMPSKRYTTOHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4S/c6-1-5(4(7)8)2-11(9,10)3-5/h1-3H2,(H,7,8).
What are the key properties of 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid?
3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1,1-dioxothietane-3-carboxylic acid is sourced from PubChem (CID 105439854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).