6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid

C9H4BrFO2S — CID 70982820

IUPAC6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(F)cc(Br)cc2s1
InChIInChI=1S/C9H4BrFO2S/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13)
InChIKeyHSXSZPFLIMMXHK-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.50
Rot. Bonds1

About 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid

6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 70982820) has the molecular formula C9H4BrFO2S and a molecular weight of 275.10 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID70982820
Molecular FormulaC9H4BrFO2S
Molecular Weight275.10 g/mol
Exact Mass273.91
IUPAC Name6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(F)cc(Br)cc2s1
InChIInChI=1S/C9H4BrFO2S/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13)
InChIKeyHSXSZPFLIMMXHK-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

Benzo(b)thiophene-2-carboxylic acid
CID 95864
4-Fluoro-1-benzothiophene-2-carboxylic acid
CID 737855
6-Bromo-3-chloro-1-benzothiophene-2-carboxylic acid
CID 841819
4-(4-Bromophenyl)thiophene-2-carboxylic acid
CID 2757170
3-Bromobenzothiophene-2-carboxylic acid
CID 12238749
4-Bromo-1-benzothiophene-2-carboxylic acid
CID 13466538
6-Bromo-5-(Difluoro(Phosphonato)Methyl)Benzo[b]Thiophene-2-Carboxylate
CID 118344660
5-Bromo-benzo(b)thiophene-2-carboxylic acid
CID 737737
5-(4-Bromophenyl)thiophene-2-carboxylic acid
CID 12323208
5-Fluoro-1-benzothiophene-2-carboxylic acid
CID 901439
4-Fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
CID 4962406
6-Fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
CID 45792647

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 70982820) is 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(F)cc(Br)cc2s1.
What is the InChIKey of 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is HSXSZPFLIMMXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFO2S/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13).
What are the key properties of 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid?
6-bromo-4-fluoro-1-benzothiophene-2-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 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 70982820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).