methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C18H12F3NO4S — CID 123253301

IUPACmethylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C18H12F3NO4S/c1-27(24,25)26-17(23)14-10-16(22-15-8-3-2-7-13(14)15)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3
InChIKeyMBYXKBBVZQOCSP-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.04
Rot. Bonds3

About methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 123253301) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID123253301
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Namemethylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C18H12F3NO4S/c1-27(24,25)26-17(23)14-10-16(22-15-8-3-2-7-13(14)15)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3
InChIKeyMBYXKBBVZQOCSP-UHFFFAOYSA-N
XLogP4.04
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
2-(3-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 3414941
2-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749577
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]quinoline-4-carboxylic acid
CID 162785666
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
CID 90410657
8-ethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 3928035
2-(4-ethylphenyl)-N-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 2163462
[(1R)-1-cyanoethyl] 2-phenylquinoline-4-carboxylate
CID 7782208
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 2402583
(2,6-dimethoxyphenyl) 2-phenylquinoline-4-carboxylate
CID 19101104
[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4141764

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 123253301) is methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is CS(=O)(=O)OC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is MBYXKBBVZQOCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c1-27(24,25)26-17(23)14-10-16(22-15-8-3-2-7-13(14)15)11-5-4-6-12(9-11)18(19,20)21/h2-10H,1H3.
What are the key properties of methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 123253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).