6-chloro-1-benzothiophene-2-carboxylic acid

C9H5ClO2S — CID 7141919

IUPAC6-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C9H5ClO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKeyAVAGKGZNBMZOLD-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.25
Rot. Bonds1

About 6-chloro-1-benzothiophene-2-carboxylic acid

6-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 7141919) has the molecular formula C9H5ClO2S and a molecular weight of 212.66 g/mol. Its IUPAC name is 6-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID7141919
Molecular FormulaC9H5ClO2S
Molecular Weight212.66 g/mol
Exact Mass211.97
IUPAC Name6-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C9H5ClO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKeyAVAGKGZNBMZOLD-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-1-benzothiophene-2-carboxylic acid (CID 7141919) is 6-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AVAGKGZNBMZOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12).
What are the key properties of 6-chloro-1-benzothiophene-2-carboxylic acid?
6-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 212.66 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 7141919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).