6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid

C14H13NO4S — CID 106903821

IUPAC6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C14H13NO4S/c16-14(17)13-8-4-7-12(15-13)10-20(18,19)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyBJDWFJJVKZZODP-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.89
Rot. Bonds5

About 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid

6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid (PubChem CID 106903821) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid
PubChem CID106903821
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C14H13NO4S/c16-14(17)13-8-4-7-12(15-13)10-20(18,19)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyBJDWFJJVKZZODP-UHFFFAOYSA-N
XLogP1.89
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid (CID 106903821) is 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(CS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid?
The InChIKey is BJDWFJJVKZZODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-14(17)13-8-4-7-12(15-13)10-20(18,19)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17).
What are the key properties of 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid?
6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylsulfonylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 106903821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).