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

C9H5BrO2S — CID 18677990

IUPAC7-bromo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(Br)cccc12
InChIInChI=1S/C9H5BrO2S/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7/h1-4H,(H,11,12)
InChIKeyLITREOVVQONLSU-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.36
Rot. Bonds1

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

7-bromo-1-benzothiophene-3-carboxylic acid (PubChem CID 18677990) has the molecular formula C9H5BrO2S and a molecular weight of 257.11 g/mol. Its IUPAC name is 7-bromo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-benzothiophene-3-carboxylic acid
PubChem CID18677990
Molecular FormulaC9H5BrO2S
Molecular Weight257.11 g/mol
Exact Mass255.92
IUPAC Name7-bromo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(Br)cccc12
InChIInChI=1S/C9H5BrO2S/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7/h1-4H,(H,11,12)
InChIKeyLITREOVVQONLSU-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 7-bromo-1-benzothiophene-3-carboxylic acid (CID 18677990) is 7-bromo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 7-bromo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 7-bromo-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2c(Br)cccc12.
What is the InChIKey of 7-bromo-1-benzothiophene-3-carboxylic acid?
The InChIKey is LITREOVVQONLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7/h1-4H,(H,11,12).
What are the key properties of 7-bromo-1-benzothiophene-3-carboxylic acid?
7-bromo-1-benzothiophene-3-carboxylic acid has a molecular weight of 257.11 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 18677990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).