2,7-dichloro-1-benzothiophene-3-carboxylic acid

C9H4Cl2O2S — CID 130785966

IUPAC2,7-dichloro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(Cl)sc2c(Cl)cccc12
InChIInChI=1S/C9H4Cl2O2S/c10-5-3-1-2-4-6(9(12)13)8(11)14-7(4)5/h1-3H,(H,12,13)
InChIKeyGVDYXNRBIPNVTN-UHFFFAOYSA-N
MW247.10 g/mol
LogP3.91
Rot. Bonds1

About 2,7-dichloro-1-benzothiophene-3-carboxylic acid

2,7-dichloro-1-benzothiophene-3-carboxylic acid (PubChem CID 130785966) has the molecular formula C9H4Cl2O2S and a molecular weight of 247.10 g/mol. Its IUPAC name is 2,7-dichloro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,7-dichloro-1-benzothiophene-3-carboxylic acid
PubChem CID130785966
Molecular FormulaC9H4Cl2O2S
Molecular Weight247.10 g/mol
Exact Mass245.93
IUPAC Name2,7-dichloro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(Cl)sc2c(Cl)cccc12
InChIInChI=1S/C9H4Cl2O2S/c10-5-3-1-2-4-6(9(12)13)8(11)14-7(4)5/h1-3H,(H,12,13)
InChIKeyGVDYXNRBIPNVTN-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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Related Compounds

2-chloro-7-methoxy-1-benzothiophene-3-carboxylic acid
CID 83825002
CID 11251659
CID 11251659
1-(7-chloro-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155241
2,7-dichloro-1-benzofuran-3-carboxylic acid
CID 83823886
7-hydroxy-2-methyl-1-benzothiophene-3-carboxylic acid
CID 130987097
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
2-bromo-7-chloro-1H-indole-3-carboxylic acid
CID 83826113
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
4-bromo-6-chlorodibenzothiophene
CID 54757064
2,3-dibromo-7-chloro-1-benzothiophene
CID 118221624
3-chlorophthalic acid;phthalic acid
CID 174649164
5-chloro-2-iodooxynaphthalene-1-carboxylic acid
CID 174418855

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2,7-dichloro-1-benzothiophene-3-carboxylic acid (CID 130785966) is 2,7-dichloro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2,7-dichloro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2,7-dichloro-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(Cl)sc2c(Cl)cccc12.
What is the InChIKey of 2,7-dichloro-1-benzothiophene-3-carboxylic acid?
The InChIKey is GVDYXNRBIPNVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O2S/c10-5-3-1-2-4-6(9(12)13)8(11)14-7(4)5/h1-3H,(H,12,13).
What are the key properties of 2,7-dichloro-1-benzothiophene-3-carboxylic acid?
2,7-dichloro-1-benzothiophene-3-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 2,7-dichloro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130785966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).