2,5-difluoro-1-benzothiophene-3-carboxylic acid

C9H4F2O2S — CID 131191531

IUPAC2,5-difluoro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(F)sc2ccc(F)cc12
InChIInChI=1S/C9H4F2O2S/c10-4-1-2-6-5(3-4)7(9(12)13)8(11)14-6/h1-3H,(H,12,13)
InChIKeyBPWAVYULZYTFRE-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.88
Rot. Bonds1

About 2,5-difluoro-1-benzothiophene-3-carboxylic acid

2,5-difluoro-1-benzothiophene-3-carboxylic acid (PubChem CID 131191531) has the molecular formula C9H4F2O2S and a molecular weight of 214.19 g/mol. Its IUPAC name is 2,5-difluoro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,5-difluoro-1-benzothiophene-3-carboxylic acid
PubChem CID131191531
Molecular FormulaC9H4F2O2S
Molecular Weight214.19 g/mol
Exact Mass213.99
IUPAC Name2,5-difluoro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(F)sc2ccc(F)cc12
InChIInChI=1S/C9H4F2O2S/c10-4-1-2-6-5(3-4)7(9(12)13)8(11)14-6/h1-3H,(H,12,13)
InChIKeyBPWAVYULZYTFRE-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-9-oxothioxanthene-4-carboxylic acid
CID 22917224
5-fluoro-1,2-benzothiazole-3-carboxylic acid
CID 53212774
2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
CID 131000489
2-fluoro-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
CID 70159593
5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
CID 130913412
2-fluoro-10-hydroxyphenanthrene-9-carboxylic acid
CID 174931024
7-fluoro-1,3-dihydroxynaphthalene-2-carboxylic acid
CID 164534500
2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylic acid;methyl 2-(4-fluorophenyl)-5-methoxy-1-benzothiophene-3-carboxylate
CID 158092809
2-chloro-5-fluoro-1-benzofuran-3-carboxylic acid
CID 83821470
5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130901132
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
(5-fluoro-3-methoxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 53014209

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2,5-difluoro-1-benzothiophene-3-carboxylic acid (CID 131191531) is 2,5-difluoro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2,5-difluoro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2,5-difluoro-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(F)sc2ccc(F)cc12.
What is the InChIKey of 2,5-difluoro-1-benzothiophene-3-carboxylic acid?
The InChIKey is BPWAVYULZYTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O2S/c10-4-1-2-6-5(3-4)7(9(12)13)8(11)14-6/h1-3H,(H,12,13).
What are the key properties of 2,5-difluoro-1-benzothiophene-3-carboxylic acid?
2,5-difluoro-1-benzothiophene-3-carboxylic acid has a molecular weight of 214.19 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 131191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).