3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

C9H4ClFO2S — CID 750330

IUPAC3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeyHSRSWUJIPYUCSE-UHFFFAOYSA-N
MW230.65 g/mol
LogP3.39
Rot. Bonds1

About 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 750330) has the molecular formula C9H4ClFO2S and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID750330
Molecular FormulaC9H4ClFO2S
Molecular Weight230.65 g/mol
Exact Mass229.96
IUPAC Name3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeyHSRSWUJIPYUCSE-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 750330) is 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is HSRSWUJIPYUCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13).
What are the key properties of 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 230.65 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 750330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).