3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid

C18H15NO4S — CID 59799728

IUPAC3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
SMILESCS(=O)(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O
InChIInChI=1S/C18H15NO4S/c1-24(22,23)11-14-16(18(20)21)13-9-5-6-10-15(13)19-17(14)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyFCZPBLRSTVVMGF-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.14
Rot. Bonds4

About 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid

3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid (PubChem CID 59799728) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
PubChem CID59799728
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
SMILESCS(=O)(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O
InChIInChI=1S/C18H15NO4S/c1-24(22,23)11-14-16(18(20)21)13-9-5-6-10-15(13)19-17(14)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyFCZPBLRSTVVMGF-UHFFFAOYSA-N
XLogP3.14
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid (CID 59799728) is 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid is CS(=O)(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O.
What is the InChIKey of 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid?
The InChIKey is FCZPBLRSTVVMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-24(22,23)11-14-16(18(20)21)13-9-5-6-10-15(13)19-17(14)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid?
3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 59799728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).