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

C15H7ClF2O2S — CID 168780903

IUPAC3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H7ClF2O2S/c16-10-4-1-7(5-11(10)18)13-9-3-2-8(17)6-12(9)21-14(13)15(19)20/h1-6H,(H,19,20)
InChIKeyAJVWKWXAHSPXHY-UHFFFAOYSA-N
MW324.74 g/mol
LogP5.20
Rot. Bonds2

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

3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780903) has the molecular formula C15H7ClF2O2S and a molecular weight of 324.74 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780903
Molecular FormulaC15H7ClF2O2S
Molecular Weight324.74 g/mol
Exact Mass323.98
IUPAC Name3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H7ClF2O2S/c16-10-4-1-7(5-11(10)18)13-9-3-2-8(17)6-12(9)21-14(13)15(19)20/h1-6H,(H,19,20)
InChIKeyAJVWKWXAHSPXHY-UHFFFAOYSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-Dichloro-1-benzothiophene-2-carboxylic acid
CID 739884
3,4-Dichloro-1-benzothiophene-2-carboxylic acid
CID 819258
3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid
CID 750330
3-Chloro-1-benzothiophene-2-carboxylic acid
CID 307964
5-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 613486
3-Chloro-6-methyl-1-benzothiophene-2-carboxylic acid
CID 815185
4-Fluoro-1-benzothiophene-2-carboxylic acid
CID 737855
4-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 2735808
3-Chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
4-Chlorobenzo(b)thiophene-2-carboxylic Acid
CID 3854516
7-Chloro-1-benzothiophene-2-carboxylic acid
CID 10198242
3-Chloro-4-methyl-1-benzothiophene-2-carboxylic acid
CID 16228184

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780903) is 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(F)ccc2c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AJVWKWXAHSPXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF2O2S/c16-10-4-1-7(5-11(10)18)13-9-3-2-8(17)6-12(9)21-14(13)15(19)20/h1-6H,(H,19,20).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 324.74 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).