4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid

C13H10FNO3S — CID 80558243

IUPAC4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2cccnc2)c1
InChIInChI=1S/C13H10FNO3S/c14-11-4-3-10(13(16)17)6-12(11)19(18)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyCFEKAMRNEPBAHV-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.23
Rot. Bonds4

About 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid

4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid (PubChem CID 80558243) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
PubChem CID80558243
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)Cc2cccnc2)c1
InChIInChI=1S/C13H10FNO3S/c14-11-4-3-10(13(16)17)6-12(11)19(18)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyCFEKAMRNEPBAHV-UHFFFAOYSA-N
XLogP2.23
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
1-(3,4-difluorophenyl)-2-pyridin-3-ylethanone
CID 62800700
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
4-(pyridin-3-ylmethylsulfinyl)pyridin-3-amine
CID 62111987
3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
CID 61369616
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline
CID 81184377
1-(4-bromo-3-fluorophenyl)-2-pyridin-3-ylethanone
CID 115799223
4-fluoro-3-[2-(1-methylimidazol-2-yl)ethylsulfinyl]benzoic acid
CID 114530978

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid (CID 80558243) is 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid is O=C(O)c1ccc(F)c(S(=O)Cc2cccnc2)c1.
What is the InChIKey of 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid?
The InChIKey is CFEKAMRNEPBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-11-4-3-10(13(16)17)6-12(11)19(18)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17).
What are the key properties of 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid?
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid is sourced from PubChem (CID 80558243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).