3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid

C13H9ClFNO2S — CID 80557227

IUPAC3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2cc(Cl)ccn2)c1
InChIInChI=1S/C13H9ClFNO2S/c14-9-3-4-16-10(6-9)7-19-12-5-8(13(17)18)1-2-11(12)15/h1-6H,7H2,(H,17,18)
InChIKeyUAAZBAJACGOHRD-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.86
Rot. Bonds4

About 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid

3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid (PubChem CID 80557227) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
PubChem CID80557227
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2cc(Cl)ccn2)c1
InChIInChI=1S/C13H9ClFNO2S/c14-9-3-4-16-10(6-9)7-19-12-5-8(13(17)18)1-2-11(12)15/h1-6H,7H2,(H,17,18)
InChIKeyUAAZBAJACGOHRD-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
4-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]pyridine
CID 79245162
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557152
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoic acid
CID 80554638
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79255226
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid (CID 80557227) is 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(SCc2cc(Cl)ccn2)c1.
What is the InChIKey of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid?
The InChIKey is UAAZBAJACGOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-9-3-4-16-10(6-9)7-19-12-5-8(13(17)18)1-2-11(12)15/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid?
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).