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

C13H9ClFNO4S — CID 43323199

IUPAC5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2ccncc2)c1F
InChIInChI=1S/C13H9ClFNO4S/c14-9-5-10(13(17)18)12(15)11(6-9)21(19,20)7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18)
InChIKeyDOHPLHKPNBHVOB-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.55
Rot. Bonds4

About 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid

5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid (PubChem CID 43323199) has the molecular formula C13H9ClFNO4S and a molecular weight of 329.74 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
PubChem CID43323199
Molecular FormulaC13H9ClFNO4S
Molecular Weight329.74 g/mol
Exact Mass328.99
IUPAC Name5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2ccncc2)c1F
InChIInChI=1S/C13H9ClFNO4S/c14-9-5-10(13(17)18)12(15)11(6-9)21(19,20)7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18)
InChIKeyDOHPLHKPNBHVOB-UHFFFAOYSA-N
XLogP2.55
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(Trifluoromethyl)pyridin-2-yl]sulfonylethyl 3-chlorobenzoate
CID 2801000
3-[(3-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361734
5-[(3-Chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 12457895
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic Acid
CID 2411456
5-[(4-Chlorophenyl)methylsulfinyl]pyridine-2-carboxylic acid
CID 12457908
3-[[4-(Trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
CID 66328854
4-(Pyridin-4-ylmethylsulfanyl)benzoic acid
CID 16790301
2-(Pyridin-3-ylmethylthio)benzoic acid
CID 16790492
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-chlorobenzoate
CID 2800627
2-[[3-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate
CID 2801162
5-Fluoro-2-(pyridin-4-ylmethylsulfanyl)benzoic acid
CID 23094048
4-[(4-Chlorophenylsulfonyl)(2,5-difluorophenyl)methyl]-5-methylpicolinic acid
CID 23114575

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid (CID 43323199) is 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2ccncc2)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is DOHPLHKPNBHVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO4S/c14-9-5-10(13(17)18)12(15)11(6-9)21(19,20)7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18).
What are the key properties of 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 329.74 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).