3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid

C13H10FNO4S — CID 79186723

IUPAC3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccccn2)c(F)c1
InChIInChI=1S/C13H10FNO4S/c14-11-7-9(13(16)17)4-5-12(11)20(18,19)8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
InChIKeyIKINWKHJDZXVLL-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.89
Rot. Bonds4

About 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid

3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid (PubChem CID 79186723) has the molecular formula C13H10FNO4S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
PubChem CID79186723
Molecular FormulaC13H10FNO4S
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccccn2)c(F)c1
InChIInChI=1S/C13H10FNO4S/c14-11-7-9(13(16)17)4-5-12(11)20(18,19)8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
InChIKeyIKINWKHJDZXVLL-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

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3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
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3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
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3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
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4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
CID 79187164
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726683
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid (CID 79186723) is 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is IKINWKHJDZXVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO4S/c14-11-7-9(13(16)17)4-5-12(11)20(18,19)8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17).
What are the key properties of 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid?
3-fluoro-4-(pyridin-2-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 3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 79186723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).