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

C13H15FO5S — CID 117238250

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
SMILESO=C(O)C(COc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15FO5S/c14-11-3-1-2-4-12(11)19-7-10(13(15)16)9-5-6-20(17,18)8-9/h1-4,9-10H,5-8H2,(H,15,16)
InChIKeyYOQBIQMUTNXWOV-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.34
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid (PubChem CID 117238250) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
PubChem CID117238250
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
SMILESO=C(O)C(COc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15FO5S/c14-11-3-1-2-4-12(11)19-7-10(13(15)16)9-5-6-20(17,18)8-9/h1-4,9-10H,5-8H2,(H,15,16)
InChIKeyYOQBIQMUTNXWOV-UHFFFAOYSA-N
XLogP1.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic 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

2-cyclopropyl-3-(2-fluorophenoxy)propanoic acid
CID 117245498
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
CID 117238466
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
CID 114334150
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-cyclobutyl-3-(2-hydroxyphenoxy)propanoic acid
CID 117245713
2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239796
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid (CID 117238250) is 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid is O=C(O)C(COc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid?
The InChIKey is YOQBIQMUTNXWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c14-11-3-1-2-4-12(11)19-7-10(13(15)16)9-5-6-20(17,18)8-9/h1-4,9-10H,5-8H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid is sourced from PubChem (CID 117238250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).