3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid

C12H6ClF2NO2S — CID 43167451

IUPAC3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C12H6ClF2NO2S/c13-7-2-4-10(16-11(7)12(17)18)19-6-1-3-8(14)9(15)5-6/h1-5H,(H,17,18)
InChIKeyOXUYQZFSJXIKCR-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.86
Rot. Bonds3

About 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid

3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 43167451) has the molecular formula C12H6ClF2NO2S and a molecular weight of 301.70 g/mol. Its IUPAC name is 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID43167451
Molecular FormulaC12H6ClF2NO2S
Molecular Weight301.70 g/mol
Exact Mass300.98
IUPAC Name3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C12H6ClF2NO2S/c13-7-2-4-10(16-11(7)12(17)18)19-6-1-3-8(14)9(15)5-6/h1-5H,(H,17,18)
InChIKeyOXUYQZFSJXIKCR-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid (CID 43167451) is 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid is O=C(O)c1nc(Sc2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is OXUYQZFSJXIKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2NO2S/c13-7-2-4-10(16-11(7)12(17)18)19-6-1-3-8(14)9(15)5-6/h1-5H,(H,17,18).
What are the key properties of 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid?
3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 43167451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).