6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid

C15H6ClF3O2S — CID 168780900

IUPAC6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C15H6ClF3O2S/c16-6-1-2-7-12(3-6)22-14(15(20)21)13(7)8-4-10(18)11(19)5-9(8)17/h1-5H,(H,20,21)
InChIKeyOVNVTGJROIKSDO-UHFFFAOYSA-N
MW342.73 g/mol
LogP5.34
Rot. Bonds2

About 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid

6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780900) has the molecular formula C15H6ClF3O2S and a molecular weight of 342.73 g/mol. Its IUPAC name is 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780900
Molecular FormulaC15H6ClF3O2S
Molecular Weight342.73 g/mol
Exact Mass341.97
IUPAC Name6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C15H6ClF3O2S/c16-6-1-2-7-12(3-6)22-14(15(20)21)13(7)8-4-10(18)11(19)5-9(8)17/h1-5H,(H,20,21)
InChIKeyOVNVTGJROIKSDO-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.73
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid (CID 168780900) is 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(Cl)ccc2c1-c1cc(F)c(F)cc1F.
What is the InChIKey of 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is OVNVTGJROIKSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF3O2S/c16-6-1-2-7-12(3-6)22-14(15(20)21)13(7)8-4-10(18)11(19)5-9(8)17/h1-5H,(H,20,21).
What are the key properties of 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid?
6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 342.73 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,4,5-trifluorophenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).