4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid

C9H4BrFO2S — CID 131053844

IUPAC4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2c(F)csc12
InChIInChI=1S/C9H4BrFO2S/c10-5-2-1-4(9(12)13)8-7(5)6(11)3-14-8/h1-3H,(H,12,13)
InChIKeyPERPKJIUNDIWDR-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.50
Rot. Bonds1

About 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid

4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid (PubChem CID 131053844) has the molecular formula C9H4BrFO2S and a molecular weight of 275.10 g/mol. Its IUPAC name is 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid
PubChem CID131053844
Molecular FormulaC9H4BrFO2S
Molecular Weight275.10 g/mol
Exact Mass273.91
IUPAC Name4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2c(F)csc12
InChIInChI=1S/C9H4BrFO2S/c10-5-2-1-4(9(12)13)8-7(5)6(11)3-14-8/h1-3H,(H,12,13)
InChIKeyPERPKJIUNDIWDR-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dibromo-1-benzothiophene-7-carboxylic acid
CID 131196733
3-bromo-4-fluoro-1-benzothiophen-7-ol
CID 131053544
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
3-bromo-5-fluoro-1-benzothiophene-6-carboxylic acid
CID 130969510
8-bromo-1-fluoronaphthalene-2-carboxylic acid
CID 115050077
2-bromo-3,4-difluorobenzoic acid
CID 22621204
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
3-borono-4-bromo-2-fluorobenzoic acid
CID 162421087
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid (CID 131053844) is 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid is O=C(O)c1ccc(Br)c2c(F)csc12.
What is the InChIKey of 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid?
The InChIKey is PERPKJIUNDIWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFO2S/c10-5-2-1-4(9(12)13)8-7(5)6(11)3-14-8/h1-3H,(H,12,13).
What are the key properties of 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid?
4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 131053844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).