4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde

C9H4ClFOS — CID 131030879

IUPAC4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1ccc(Cl)c2cc(F)sc12
InChIInChI=1S/C9H4ClFOS/c10-7-2-1-5(4-12)9-6(7)3-8(11)13-9/h1-4H
InChIKeyQFSMLZIJYLMFSG-UHFFFAOYSA-N
MW214.65 g/mol
LogP3.51
Rot. Bonds1

About 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde

4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde (PubChem CID 131030879) has the molecular formula C9H4ClFOS and a molecular weight of 214.65 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
PubChem CID131030879
Molecular FormulaC9H4ClFOS
Molecular Weight214.65 g/mol
Exact Mass213.97
IUPAC Name4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1ccc(Cl)c2cc(F)sc12
InChIInChI=1S/C9H4ClFOS/c10-7-2-1-5(4-12)9-6(7)3-8(11)13-9/h1-4H
InChIKeyQFSMLZIJYLMFSG-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde (CID 131030879) is 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde is O=Cc1ccc(Cl)c2cc(F)sc12.
What is the InChIKey of 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde?
The InChIKey is QFSMLZIJYLMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFOS/c10-7-2-1-5(4-12)9-6(7)3-8(11)13-9/h1-4H.
What are the key properties of 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde?
4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde has a molecular weight of 214.65 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 131030879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).