3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid

C7H5ClO3S — CID 135001587

IUPAC3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid
SMILESO=C(O)C(C(=O)Cl)c1ccsc1
InChIInChI=1S/C7H5ClO3S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,10,11)
InChIKeyHHSBZHPELYIKBR-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.68
Rot. Bonds3

About 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid

3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid (PubChem CID 135001587) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid
PubChem CID135001587
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid
SMILESO=C(O)C(C(=O)Cl)c1ccsc1
InChIInChI=1S/C7H5ClO3S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,10,11)
InChIKeyHHSBZHPELYIKBR-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid (CID 135001587) is 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid is O=C(O)C(C(=O)Cl)c1ccsc1.
What is the InChIKey of 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid?
The InChIKey is HHSBZHPELYIKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,10,11).
What are the key properties of 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid?
3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid has a molecular weight of 204.63 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-oxo-2-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 135001587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).