2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid

C23H17NO4S — CID 45484442

IUPAC2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C23H17NO4S/c1-29(27,28)17-12-10-16(11-13-17)21-14-20(23(25)26)19-9-5-8-18(22(19)24-21)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,26)
InChIKeyMLQPRQDMBSYVDQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.67
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid

2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid (PubChem CID 45484442) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid
PubChem CID45484442
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C23H17NO4S/c1-29(27,28)17-12-10-16(11-13-17)21-14-20(23(25)26)19-9-5-8-18(22(19)24-21)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,26)
InChIKeyMLQPRQDMBSYVDQ-UHFFFAOYSA-N
XLogP4.67
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid (CID 45484442) is 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid?
The InChIKey is MLQPRQDMBSYVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-29(27,28)17-12-10-16(11-13-17)21-14-20(23(25)26)19-9-5-8-18(22(19)24-21)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,26).
What are the key properties of 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid?
2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-8-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 45484442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).