6-chloro-1-benzothiophene-3-carboxylic acid

C9H5ClO2S — CID 77231553

IUPAC6-chloro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(Cl)ccc12
InChIInChI=1S/C9H5ClO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKeyKCKIEVAIWBLOFT-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.25
Rot. Bonds1

About 6-chloro-1-benzothiophene-3-carboxylic acid

6-chloro-1-benzothiophene-3-carboxylic acid (PubChem CID 77231553) has the molecular formula C9H5ClO2S and a molecular weight of 212.66 g/mol. Its IUPAC name is 6-chloro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-benzothiophene-3-carboxylic acid
PubChem CID77231553
Molecular FormulaC9H5ClO2S
Molecular Weight212.66 g/mol
Exact Mass211.97
IUPAC Name6-chloro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(Cl)ccc12
InChIInChI=1S/C9H5ClO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKeyKCKIEVAIWBLOFT-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-3-carboxylic acid?
The IUPAC name of 6-chloro-1-benzothiophene-3-carboxylic acid (CID 77231553) is 6-chloro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-benzothiophene-3-carboxylic acid?
The InChIKey is KCKIEVAIWBLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12).
What are the key properties of 6-chloro-1-benzothiophene-3-carboxylic acid?
6-chloro-1-benzothiophene-3-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-3-carboxylic acid is sourced from PubChem (CID 77231553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).