3,4-dichloro-1-benzothiophene-2-carboxylic acid

C9H4Cl2O2S — CID 819258

IUPAC3,4-dichloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)
InChIKeyOIWHDKKVGXWDEW-UHFFFAOYSA-N
MW247.10 g/mol
LogP3.91
Rot. Bonds1

About 3,4-dichloro-1-benzothiophene-2-carboxylic acid

3,4-dichloro-1-benzothiophene-2-carboxylic acid (PubChem CID 819258) has the molecular formula C9H4Cl2O2S and a molecular weight of 247.10 g/mol. Its IUPAC name is 3,4-dichloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dichloro-1-benzothiophene-2-carboxylic acid
PubChem CID819258
Molecular FormulaC9H4Cl2O2S
Molecular Weight247.10 g/mol
Exact Mass245.93
IUPAC Name3,4-dichloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)
InChIKeyOIWHDKKVGXWDEW-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3,4-dichloro-1-benzothiophene-2-carboxylic acid (CID 819258) is 3,4-dichloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3,4-dichloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3,4-dichloro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is OIWHDKKVGXWDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13).
What are the key properties of 3,4-dichloro-1-benzothiophene-2-carboxylic acid?
3,4-dichloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 247.10 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 819258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).