(2-methylquinolin-6-yl)methyl trifluoromethanesulfonate

C12H10F3NO3S — CID 102621556

IUPAC(2-methylquinolin-6-yl)methyl trifluoromethanesulfonate
SMILESCc1ccc2cc(COS(=O)(=O)C(F)(F)F)ccc2n1
InChIInChI=1S/C12H10F3NO3S/c1-8-2-4-10-6-9(3-5-11(10)16-8)7-19-20(17,18)12(13,14)15/h2-6H,7H2,1H3
InChIKeyOFPPECYSQOCILE-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.91
Rot. Bonds3

About (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate

(2-methylquinolin-6-yl)methyl trifluoromethanesulfonate (PubChem CID 102621556) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-6-yl)methyl trifluoromethanesulfonate
PubChem CID102621556
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name(2-methylquinolin-6-yl)methyl trifluoromethanesulfonate
SMILESCc1ccc2cc(COS(=O)(=O)C(F)(F)F)ccc2n1
InChIInChI=1S/C12H10F3NO3S/c1-8-2-4-10-6-9(3-5-11(10)16-8)7-19-20(17,18)12(13,14)15/h2-6H,7H2,1H3
InChIKeyOFPPECYSQOCILE-UHFFFAOYSA-N
XLogP2.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.91
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-Methylquinolin-6-yl)methanol
CID 2795481
2-[2,8-Bis(trifluoromethyl)-4-quinolyl]oxirane
CID 12254566
2,8-Bis(trifluoromethyl)-alpha-ethoxymethyl-4-quinolinemethanol
CID 18511418
Ro 14-0518
CID 3085941
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
(2-(Trifluoromethyl)quinolin-4-yl)methanol
CID 18379212
2,8-Bis(trifluoromethyl)-4-[(R)-oxirane-2alpha-yl]quinoline
CID 39345774
2-Methylquinolin-5-yl trifluoromethanesulfonate
CID 49851899
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
(Trifluoromethyl)-4-quinolinemethanol hydrochloride
CID 68651583
(2-Fluoro-5-quinolin-2-ylphenyl)methanol
CID 50961035

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate (CID 102621556) is (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate is Cc1ccc2cc(COS(=O)(=O)C(F)(F)F)ccc2n1.
What is the InChIKey of (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate?
The InChIKey is OFPPECYSQOCILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-8-2-4-10-6-9(3-5-11(10)16-8)7-19-20(17,18)12(13,14)15/h2-6H,7H2,1H3.
What are the key properties of (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate?
(2-methylquinolin-6-yl)methyl trifluoromethanesulfonate has a molecular weight of 305.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-6-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).