5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

C18H15NO4S — CID 166485707

IUPAC5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)ccc2nccc(C(=O)O)c12
InChIInChI=1S/C18H15NO4S/c1-11-14(12-3-5-13(6-4-12)24(2,22)23)7-8-16-17(11)15(18(20)21)9-10-19-16/h3-10H,1-2H3,(H,20,21)
InChIKeyDMFAZIAXDKZDLV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.31
Rot. Bonds3

About 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid (PubChem CID 166485707) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
PubChem CID166485707
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)ccc2nccc(C(=O)O)c12
InChIInChI=1S/C18H15NO4S/c1-11-14(12-3-5-13(6-4-12)24(2,22)23)7-8-16-17(11)15(18(20)21)9-10-19-16/h3-10H,1-2H3,(H,20,21)
InChIKeyDMFAZIAXDKZDLV-UHFFFAOYSA-N
XLogP3.31
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid (CID 166485707) is 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid is Cc1c(-c2ccc(S(C)(=O)=O)cc2)ccc2nccc(C(=O)O)c12.
What is the InChIKey of 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The InChIKey is DMFAZIAXDKZDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-11-14(12-3-5-13(6-4-12)24(2,22)23)7-8-16-17(11)15(18(20)21)9-10-19-16/h3-10H,1-2H3,(H,20,21).
What are the key properties of 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 166485707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).