[4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate

C18H14F3NO3S — CID 58159758

IUPAC[4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCc1cc(C)cc(-c2cc(OS(=O)(=O)C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C18H14F3NO3S/c1-11-7-12(2)9-13(8-11)15-10-17(25-26(23,24)18(19,20)21)22-16-6-4-3-5-14(15)16/h3-10H,1-2H3
InChIKeyWESFJUMVGFGROZ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.75
Rot. Bonds3

About [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate

[4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 58159758) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate
PubChem CID58159758
Molecular FormulaC18H14F3NO3S
Molecular Weight381.38 g/mol
Exact Mass381.06
IUPAC Name[4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCc1cc(C)cc(-c2cc(OS(=O)(=O)C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C18H14F3NO3S/c1-11-7-12(2)9-13(8-11)15-10-17(25-26(23,24)18(19,20)21)22-16-6-4-3-5-14(15)16/h3-10H,1-2H3
InChIKeyWESFJUMVGFGROZ-UHFFFAOYSA-N
XLogP4.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate (CID 58159758) is [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate is Cc1cc(C)cc(-c2cc(OS(=O)(=O)C(F)(F)F)nc3ccccc23)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is WESFJUMVGFGROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c1-11-7-12(2)9-13(8-11)15-10-17(25-26(23,24)18(19,20)21)22-16-6-4-3-5-14(15)16/h3-10H,1-2H3.
What are the key properties of [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate?
[4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 381.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58159758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).