5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid

C13H10FNO2S — CID 23094048

IUPAC5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1SCc1ccncc1
InChIInChI=1S/C13H10FNO2S/c14-10-1-2-12(11(7-10)13(16)17)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKeyOODKZHSEXNHFER-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.21
Rot. Bonds4

About 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid

5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid (PubChem CID 23094048) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid
PubChem CID23094048
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1SCc1ccncc1
InChIInChI=1S/C13H10FNO2S/c14-10-1-2-12(11(7-10)13(16)17)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKeyOODKZHSEXNHFER-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid (CID 23094048) is 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid is O=C(O)c1cc(F)ccc1SCc1ccncc1.
What is the InChIKey of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid?
The InChIKey is OODKZHSEXNHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-10-1-2-12(11(7-10)13(16)17)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17).
What are the key properties of 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid?
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 23094048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).