6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid

C14H13NO4S — CID 171390970

IUPAC6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(C(=O)O)cn1
InChIInChI=1S/C14H13NO4S/c1-9-6-12(13(8-15-9)14(16)17)10-4-3-5-11(7-10)20(2,18)19/h3-8H,1-2H3,(H,16,17)
InChIKeyCGWOXMITKZJDIK-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.16
Rot. Bonds3

About 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid

6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid (PubChem CID 171390970) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
PubChem CID171390970
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(C(=O)O)cn1
InChIInChI=1S/C14H13NO4S/c1-9-6-12(13(8-15-9)14(16)17)10-4-3-5-11(7-10)20(2,18)19/h3-8H,1-2H3,(H,16,17)
InChIKeyCGWOXMITKZJDIK-UHFFFAOYSA-N
XLogP2.16
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463
2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid
CID 171905829
4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
CID 172914117
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
6-methyl-4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 171390969
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
2-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine
CID 22058358
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
3-(3-methylsulfonylphenyl)-2-propan-2-ylpyridine
CID 90162283
3-bromo-4-methyl-5-(3-methylsulfonylphenyl)pyridine
CID 170459888
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid (CID 171390970) is 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(C(=O)O)cn1.
What is the InChIKey of 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid?
The InChIKey is CGWOXMITKZJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-9-6-12(13(8-15-9)14(16)17)10-4-3-5-11(7-10)20(2,18)19/h3-8H,1-2H3,(H,16,17).
What are the key properties of 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid?
6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 171390970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).