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

C13H10FNO4S — CID 43323653

IUPAC4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)Cc2cccnc2)c1
InChIInChI=1S/C13H10FNO4S/c14-11-4-3-10(13(16)17)6-12(11)20(18,19)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyWGCICPCPAXYDFC-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.89
Rot. Bonds4

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

4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid (PubChem CID 43323653) has the molecular formula C13H10FNO4S and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid
PubChem CID43323653
Molecular FormulaC13H10FNO4S
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)Cc2cccnc2)c1
InChIInChI=1S/C13H10FNO4S/c14-11-4-3-10(13(16)17)6-12(11)20(18,19)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyWGCICPCPAXYDFC-UHFFFAOYSA-N
XLogP1.89
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
4-[(Pyridin-3-ylmethyl)-sulfamoyl]-benzoic acid
CID 764036
2-[2-(Phenylsulfonyl)ethylthio]nicotinic acid
CID 2821350
2-[(2-Oxo-2-phenylethyl)sulfanyl]isonicotinic acid
CID 902074
4-[(Pyridin-2-ylthio)methyl]benzoic acid
CID 685236
6-(Benzylsulfanyl)nicotinic acid
CID 902043
2-[(2-Carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 2397339
5-pyridin-3-ylthiophene-2-carboxylic Acid
CID 4739100
3-Benzoylsulfanylpyridine-2-carboxylic acid
CID 12361733
4-(2-Pyridinylthio)benzoic acid
CID 4252880
5-(Pyridin-4-yl)thiophene-2-carboxylic acid
CID 21928576
3-(Pyridin-2-ylsulfamoyl)-benzoic acid
CID 1133456

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid (CID 43323653) is 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)Cc2cccnc2)c1.
What is the InChIKey of 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is WGCICPCPAXYDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO4S/c14-11-4-3-10(13(16)17)6-12(11)20(18,19)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-ylmethylsulfonyl)benzoic acid?
4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(pyridin-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).