3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride

C9H3Cl2FOS — CID 2783173

IUPAC3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C9H3Cl2FOS/c10-7-5-2-1-4(12)3-6(5)14-8(7)9(11)13/h1-3H
InChIKeyIUDFNLIAWHEYEZ-UHFFFAOYSA-N
MW249.09 g/mol
LogP4.07
Rot. Bonds1

About 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride

3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride (PubChem CID 2783173) has the molecular formula C9H3Cl2FOS and a molecular weight of 249.09 g/mol. Its IUPAC name is 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride
PubChem CID2783173
Molecular FormulaC9H3Cl2FOS
Molecular Weight249.09 g/mol
Exact Mass247.93
IUPAC Name3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C9H3Cl2FOS/c10-7-5-2-1-4(12)3-6(5)14-8(7)9(11)13/h1-3H
InChIKeyIUDFNLIAWHEYEZ-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride (CID 2783173) is 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride is O=C(Cl)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride?
The InChIKey is IUDFNLIAWHEYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2FOS/c10-7-5-2-1-4(12)3-6(5)14-8(7)9(11)13/h1-3H.
What are the key properties of 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride?
3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride has a molecular weight of 249.09 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 2783173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).