7-iodo-1-benzothiophene-2-carboxylic acid

C9H5IO2S — CID 22474186

IUPAC7-iodo-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(I)c2s1
InChIInChI=1S/C9H5IO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
InChIKeySJYRJWUZVSBESA-UHFFFAOYSA-N
MW304.11 g/mol
LogP3.20
Rot. Bonds1

About 7-iodo-1-benzothiophene-2-carboxylic acid

7-iodo-1-benzothiophene-2-carboxylic acid (PubChem CID 22474186) has the molecular formula C9H5IO2S and a molecular weight of 304.11 g/mol. Its IUPAC name is 7-iodo-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-iodo-1-benzothiophene-2-carboxylic acid
PubChem CID22474186
Molecular FormulaC9H5IO2S
Molecular Weight304.11 g/mol
Exact Mass303.91
IUPAC Name7-iodo-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(I)c2s1
InChIInChI=1S/C9H5IO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
InChIKeySJYRJWUZVSBESA-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-iodo-1-benzothiophene-2-carboxylic acid (CID 22474186) is 7-iodo-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-iodo-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-iodo-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cccc(I)c2s1.
What is the InChIKey of 7-iodo-1-benzothiophene-2-carboxylic acid?
The InChIKey is SJYRJWUZVSBESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12).
What are the key properties of 7-iodo-1-benzothiophene-2-carboxylic acid?
7-iodo-1-benzothiophene-2-carboxylic acid has a molecular weight of 304.11 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 22474186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).