6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

C24H17NO5S — CID 52947024

IUPAC6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIInChI=1S/C24H17NO5S/c1-31(29,30)18-10-7-15(8-11-18)22-14-20(24(27)28)19-13-17(9-12-21(19)25-22)23(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28)
InChIKeyHEBANQBIQGOEIX-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.23
Rot. Bonds5

About 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid (PubChem CID 52947024) has the molecular formula C24H17NO5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
PubChem CID52947024
Molecular FormulaC24H17NO5S
Molecular Weight431.47 g/mol
Exact Mass431.08
IUPAC Name6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIInChI=1S/C24H17NO5S/c1-31(29,30)18-10-7-15(8-11-18)22-14-20(24(27)28)19-13-17(9-12-21(19)25-22)23(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28)
InChIKeyHEBANQBIQGOEIX-UHFFFAOYSA-N
XLogP4.23
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid (CID 52947024) is 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1.
What is the InChIKey of 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
The InChIKey is HEBANQBIQGOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5S/c1-31(29,30)18-10-7-15(8-11-18)22-14-20(24(27)28)19-13-17(9-12-21(19)25-22)23(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28).
What are the key properties of 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid?
6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 52947024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).