[5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate

C17H12F3NO3S — CID 58316275

IUPAC[5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3ncccc23)cc1
InChIInChI=1S/C17H12F3NO3S/c1-11-4-6-12(7-5-11)13-8-9-15(16-14(13)3-2-10-21-16)24-25(22,23)17(18,19)20/h2-10H,1H3
InChIKeyXPBHTFXHFZRREB-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.44
Rot. Bonds3

About [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate

[5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate (PubChem CID 58316275) has the molecular formula C17H12F3NO3S and a molecular weight of 367.35 g/mol. Its IUPAC name is [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate
PubChem CID58316275
Molecular FormulaC17H12F3NO3S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name[5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3ncccc23)cc1
InChIInChI=1S/C17H12F3NO3S/c1-11-4-6-12(7-5-11)13-8-9-15(16-14(13)3-2-10-21-16)24-25(22,23)17(18,19)20/h2-10H,1H3
InChIKeyXPBHTFXHFZRREB-UHFFFAOYSA-N
XLogP4.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.44
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 [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate (CID 58316275) is [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3ncccc23)cc1.
What is the InChIKey of [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is XPBHTFXHFZRREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3S/c1-11-4-6-12(7-5-11)13-8-9-15(16-14(13)3-2-10-21-16)24-25(22,23)17(18,19)20/h2-10H,1H3.
What are the key properties of [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate?
[5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 367.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)quinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58316275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).