6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid

C16H9Cl2FO2S — CID 168780901

IUPAC6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(Cl)ccc23)c1F
InChIInChI=1S/C16H9Cl2FO2S/c1-7-11(18)5-4-10(14(7)19)13-9-3-2-8(17)6-12(9)22-15(13)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyNNINNYLVKZSWCF-UHFFFAOYSA-N
MW355.22 g/mol
LogP6.02
Rot. Bonds2

About 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid

6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780901) has the molecular formula C16H9Cl2FO2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780901
Molecular FormulaC16H9Cl2FO2S
Molecular Weight355.22 g/mol
Exact Mass353.97
IUPAC Name6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(Cl)ccc23)c1F
InChIInChI=1S/C16H9Cl2FO2S/c1-7-11(18)5-4-10(14(7)19)13-9-3-2-8(17)6-12(9)22-15(13)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyNNINNYLVKZSWCF-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid (CID 168780901) is 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid is Cc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(Cl)ccc23)c1F.
What is the InChIKey of 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is NNINNYLVKZSWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FO2S/c1-7-11(18)5-4-10(14(7)19)13-9-3-2-8(17)6-12(9)22-15(13)16(20)21/h2-6H,1H3,(H,20,21).
What are the key properties of 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid?
6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 355.22 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-chloro-2-fluoro-3-methylphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).