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

C9H4ClFO2S — CID 130969858

IUPAC6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2sc(F)cc12
InChIInChI=1S/C9H4ClFO2S/c10-4-1-6(9(12)13)5-3-8(11)14-7(5)2-4/h1-3H,(H,12,13)
InChIKeyDFXDSQFOLDXNJB-UHFFFAOYSA-N
MW230.65 g/mol
LogP3.39
Rot. Bonds1

About 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid

6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid (PubChem CID 130969858) has the molecular formula C9H4ClFO2S and a molecular weight of 230.65 g/mol. Its IUPAC name is 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid
PubChem CID130969858
Molecular FormulaC9H4ClFO2S
Molecular Weight230.65 g/mol
Exact Mass229.96
IUPAC Name6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2sc(F)cc12
InChIInChI=1S/C9H4ClFO2S/c10-4-1-6(9(12)13)5-3-8(11)14-7(5)2-4/h1-3H,(H,12,13)
InChIKeyDFXDSQFOLDXNJB-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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Related Compounds

6-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 130866263
2,5-dichloro-1-benzothiophene-7-carboxylic acid
CID 131029438
2-fluoro-6-methyl-1-benzothiophene-5-carboxylic acid
CID 130839072
5-amino-2-fluoro-1-benzothiophene-7-carboxylic acid
CID 130816675
5-chloro-3-fluoro-2-iodobenzoic acid
CID 171001878
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
6-chloro-2-fluoro-1-benzothiophene-7-carboxylic acid
CID 130898358
3,7-diaminodibenzothiophene-2,8-dicarboxylic acid
CID 19359022
5-chloro-2-oxo-3H-1,3-benzothiazole-7-carboxylic acid
CID 84692997
6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780864
3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
CID 134649916

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid (CID 130969858) is 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid is O=C(O)c1cc(Cl)cc2sc(F)cc12.
What is the InChIKey of 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid?
The InChIKey is DFXDSQFOLDXNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFO2S/c10-4-1-6(9(12)13)5-3-8(11)14-7(5)2-4/h1-3H,(H,12,13).
What are the key properties of 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid?
6-chloro-2-fluoro-1-benzothiophene-4-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 6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 130969858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).