[2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate

C20H18F3NO3S — CID 54320035

IUPAC[2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cccc3c(OS(=O)(=O)C(F)(F)F)cc(C)nc23)c(C)c1
InChIInChI=1S/C20H18F3NO3S/c1-11-8-12(2)18(13(3)9-11)16-7-5-6-15-17(10-14(4)24-19(15)16)27-28(25,26)20(21,22)23/h5-10H,1-4H3
InChIKeySQZDALBSTDGJCX-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.36
Rot. Bonds3

About [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate

[2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate (PubChem CID 54320035) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate
PubChem CID54320035
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name[2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cccc3c(OS(=O)(=O)C(F)(F)F)cc(C)nc23)c(C)c1
InChIInChI=1S/C20H18F3NO3S/c1-11-8-12(2)18(13(3)9-11)16-7-5-6-15-17(10-14(4)24-19(15)16)27-28(25,26)20(21,22)23/h5-10H,1-4H3
InChIKeySQZDALBSTDGJCX-UHFFFAOYSA-N
XLogP5.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Phenylquinolin-4-yl) 4-methylbenzenesulfonate
CID 363320
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
4-Methoxy-2-[3-(trifluoromethyl)phenyl]quinoline
CID 168293182
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
2-Methylquinolin-5-yl trifluoromethanesulfonate
CID 49851899
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
6-Fluoro-2-methyl-4-[(2,3,4,5,6-pentamethylphenyl)methoxy]quinoline
CID 2796746
(9-Ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 90973825
(9-Benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 91364465
[8-(Trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
CID 125495879
N-methyl-9-methoxyacridinium triflate
CID 129705363

Frequently Asked Questions

What is the IUPAC name of [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate (CID 54320035) is [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate is Cc1cc(C)c(-c2cccc3c(OS(=O)(=O)C(F)(F)F)cc(C)nc23)c(C)c1.
What is the InChIKey of [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate?
The InChIKey is SQZDALBSTDGJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-11-8-12(2)18(13(3)9-11)16-7-5-6-15-17(10-14(4)24-19(15)16)27-28(25,26)20(21,22)23/h5-10H,1-4H3.
What are the key properties of [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate?
[2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate has a molecular weight of 409.43 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54320035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).