4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid

C14H12FNO4S — CID 102881270

IUPAC4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
SMILESCc1cncc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C14H12FNO4S/c1-9-4-10(7-16-6-9)8-21(19,20)13-5-11(14(17)18)2-3-12(13)15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZLEDIGPMKUMHJP-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.20
Rot. Bonds4

About 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid

4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid (PubChem CID 102881270) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
PubChem CID102881270
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
SMILESCc1cncc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C14H12FNO4S/c1-9-4-10(7-16-6-9)8-21(19,20)13-5-11(14(17)18)2-3-12(13)15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZLEDIGPMKUMHJP-UHFFFAOYSA-N
XLogP2.20
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 62127980
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82866210
2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881273
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
CID 102877423
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid (CID 102881270) is 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid is Cc1cncc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
The InChIKey is ZLEDIGPMKUMHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-9-4-10(7-16-6-9)8-21(19,20)13-5-11(14(17)18)2-3-12(13)15/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 102881270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).