3,4-dibromo-1-benzothiophene-7-carboxylic acid

C9H4Br2O2S — CID 131196733

IUPAC3,4-dibromo-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2c(Br)csc12
InChIInChI=1S/C9H4Br2O2S/c10-5-2-1-4(9(12)13)8-7(5)6(11)3-14-8/h1-3H,(H,12,13)
InChIKeyUJTFBIUVTOKJKF-UHFFFAOYSA-N
MW336.00 g/mol
LogP4.12
Rot. Bonds1

About 3,4-dibromo-1-benzothiophene-7-carboxylic acid

3,4-dibromo-1-benzothiophene-7-carboxylic acid (PubChem CID 131196733) has the molecular formula C9H4Br2O2S and a molecular weight of 336.00 g/mol. Its IUPAC name is 3,4-dibromo-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name3,4-dibromo-1-benzothiophene-7-carboxylic acid
PubChem CID131196733
Molecular FormulaC9H4Br2O2S
Molecular Weight336.00 g/mol
Exact Mass333.83
IUPAC Name3,4-dibromo-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2c(Br)csc12
InChIInChI=1S/C9H4Br2O2S/c10-5-2-1-4(9(12)13)8-7(5)6(11)3-14-8/h1-3H,(H,12,13)
InChIKeyUJTFBIUVTOKJKF-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.00
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 3,4-dibromo-1-benzothiophene-7-carboxylic acid (CID 131196733) is 3,4-dibromo-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 3,4-dibromo-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 3,4-dibromo-1-benzothiophene-7-carboxylic acid is O=C(O)c1ccc(Br)c2c(Br)csc12.
What is the InChIKey of 3,4-dibromo-1-benzothiophene-7-carboxylic acid?
The InChIKey is UJTFBIUVTOKJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2O2S/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 3,4-dibromo-1-benzothiophene-7-carboxylic acid?
3,4-dibromo-1-benzothiophene-7-carboxylic acid has a molecular weight of 336.00 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 131196733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).