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

C7H11FO4S — CID 105463818

IUPAC2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid
SMILESCC(C(=O)O)C1(F)CCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c1-5(6(9)10)7(8)2-3-13(11,12)4-7/h5H,2-4H2,1H3,(H,9,10)
InChIKeyBYFXICMEINEBAR-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.23
Rot. Bonds2

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

2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid (PubChem CID 105463818) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid
PubChem CID105463818
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid
SMILESCC(C(=O)O)C1(F)CCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c1-5(6(9)10)7(8)2-3-13(11,12)4-7/h5H,2-4H2,1H3,(H,9,10)
InChIKeyBYFXICMEINEBAR-UHFFFAOYSA-N
XLogP0.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.23
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-dioxothiolan-3-yl)propanoic acid?
The IUPAC name of 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid (CID 105463818) is 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid?
The canonical SMILES for 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid is CC(C(=O)O)C1(F)CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid?
The InChIKey is BYFXICMEINEBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c1-5(6(9)10)7(8)2-3-13(11,12)4-7/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid?
2-(3-fluoro-1,1-dioxothiolan-3-yl)propanoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.23, 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-dioxothiolan-3-yl)propanoic acid is sourced from PubChem (CID 105463818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).