(4-methylquinolin-2-yl) trifluoromethanesulfonate

C11H8F3NO3S — CID 11000792

IUPAC(4-methylquinolin-2-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H8F3NO3S/c1-7-6-10(18-19(16,17)11(12,13)14)15-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKeyUNLMODLSZOTUGF-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.77
Rot. Bonds2

About (4-methylquinolin-2-yl) trifluoromethanesulfonate

(4-methylquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 11000792) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is (4-methylquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylquinolin-2-yl) trifluoromethanesulfonate
PubChem CID11000792
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name(4-methylquinolin-2-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C11H8F3NO3S/c1-7-6-10(18-19(16,17)11(12,13)14)15-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKeyUNLMODLSZOTUGF-UHFFFAOYSA-N
XLogP2.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.77
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-methylquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methylquinolin-2-yl) trifluoromethanesulfonate (CID 11000792) is (4-methylquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methylquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methylquinolin-2-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12.
What is the InChIKey of (4-methylquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is UNLMODLSZOTUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-7-6-10(18-19(16,17)11(12,13)14)15-9-5-3-2-4-8(7)9/h2-6H,1H3.
What are the key properties of (4-methylquinolin-2-yl) trifluoromethanesulfonate?
(4-methylquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 291.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11000792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).