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

C9H5FO2S — CID 737855

IUPAC4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(F)cccc2s1
InChIInChI=1S/C9H5FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeyZKADPMNICCXSRV-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.74
Rot. Bonds1

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

4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 737855) has the molecular formula C9H5FO2S and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID737855
Molecular FormulaC9H5FO2S
Molecular Weight196.20 g/mol
Exact Mass196.00
IUPAC Name4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(F)cccc2s1
InChIInChI=1S/C9H5FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeyZKADPMNICCXSRV-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-1-benzothiophene-2-carboxylic acid (CID 737855) is 4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZKADPMNICCXSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12).
What are the key properties of 4-fluoro-1-benzothiophene-2-carboxylic acid?
4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 737855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).