5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid

C13H6ClFN2O2S — CID 107059311

IUPAC5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
SMILESN#Cc1ccnc(Sc2ccc(F)c(C(=O)O)c2)c1Cl
InChIInChI=1S/C13H6ClFN2O2S/c14-11-7(6-16)3-4-17-12(11)20-8-1-2-10(15)9(5-8)13(18)19/h1-5H,(H,18,19)
InChIKeyOEARUTSNTDSHLP-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.60
Rot. Bonds3

About 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid

5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid (PubChem CID 107059311) has the molecular formula C13H6ClFN2O2S and a molecular weight of 308.72 g/mol. Its IUPAC name is 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
PubChem CID107059311
Molecular FormulaC13H6ClFN2O2S
Molecular Weight308.72 g/mol
Exact Mass307.98
IUPAC Name5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
SMILESN#Cc1ccnc(Sc2ccc(F)c(C(=O)O)c2)c1Cl
InChIInChI=1S/C13H6ClFN2O2S/c14-11-7(6-16)3-4-17-12(11)20-8-1-2-10(15)9(5-8)13(18)19/h1-5H,(H,18,19)
InChIKeyOEARUTSNTDSHLP-UHFFFAOYSA-N
XLogP3.60
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(4-chlorophenyl)sulfanylpyridine-4-carbonitrile
CID 107060679
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059255
3-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059253
3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063707
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid
CID 113371807
3-chloro-2-pyrimidin-4-ylsulfanylpyridine-4-carbonitrile
CID 107060763
3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557218
2-chloro-5-furo[3,2-c]pyridin-4-ylsulfanylbenzoic acid
CID 106535045
2-chloro-5-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056312
2-(2-bromophenyl)sulfanyl-3-chloropyridine-4-carbonitrile
CID 107060721

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid (CID 107059311) is 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid is N#Cc1ccnc(Sc2ccc(F)c(C(=O)O)c2)c1Cl.
What is the InChIKey of 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid?
The InChIKey is OEARUTSNTDSHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O2S/c14-11-7(6-16)3-4-17-12(11)20-8-1-2-10(15)9(5-8)13(18)19/h1-5H,(H,18,19).
What are the key properties of 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid?
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid has a molecular weight of 308.72 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107059311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).