6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid

C14H13NO4S — CID 97032799

IUPAC6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2nc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S/c1-9-3-6-11(7-4-9)20(18,19)13-12(14(16)17)8-5-10(2)15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyMKFOIVBDKYYRDI-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.23
Rot. Bonds3

About 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid

6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid (PubChem CID 97032799) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid
PubChem CID97032799
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2nc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S/c1-9-3-6-11(7-4-9)20(18,19)13-12(14(16)17)8-5-10(2)15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyMKFOIVBDKYYRDI-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid (CID 97032799) is 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)c2nc(C)ccc2C(=O)O)cc1.
What is the InChIKey of 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid?
The InChIKey is MKFOIVBDKYYRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-9-3-6-11(7-4-9)20(18,19)13-12(14(16)17)8-5-10(2)15-13/h3-8H,1-2H3,(H,16,17).
What are the key properties of 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid?
6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid is sourced from PubChem (CID 97032799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).