2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid

C8H13FO4S — CID 105481730

IUPAC2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid
SMILESCC(C(=O)O)C1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-6(7(10)11)8(9)3-2-4-14(12,13)5-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyKAOFUWACNIQMMO-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.62
Rot. Bonds2

About 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid

2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid (PubChem CID 105481730) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid
PubChem CID105481730
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid
SMILESCC(C(=O)O)C1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c1-6(7(10)11)8(9)3-2-4-14(12,13)5-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyKAOFUWACNIQMMO-UHFFFAOYSA-N
XLogP0.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid?
The IUPAC name of 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid (CID 105481730) is 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid?
The canonical SMILES for 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid is CC(C(=O)O)C1(F)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid?
The InChIKey is KAOFUWACNIQMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-6(7(10)11)8(9)3-2-4-14(12,13)5-8/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid?
2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid has a molecular weight of 224.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1,1-dioxothian-3-yl)propanoic acid is sourced from PubChem (CID 105481730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).