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

C13H10ClNO4S — CID 43323774

IUPAC4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2ccncc2)c1
InChIInChI=1S/C13H10ClNO4S/c14-11-2-1-10(13(16)17)7-12(11)20(18,19)8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKeyOCJQPAIJOHAATO-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.41
Rot. Bonds4

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

4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid (PubChem CID 43323774) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
PubChem CID43323774
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2ccncc2)c1
InChIInChI=1S/C13H10ClNO4S/c14-11-2-1-10(13(16)17)7-12(11)20(18,19)8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKeyOCJQPAIJOHAATO-UHFFFAOYSA-N
XLogP2.41
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323746
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
CID 107044224
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2524943

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid (CID 43323774) is 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Cc2ccncc2)c1.
What is the InChIKey of 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is OCJQPAIJOHAATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-11-2-1-10(13(16)17)7-12(11)20(18,19)8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17).
What are the key properties of 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid?
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 311.75 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).