[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate

C8H5F6NO6S2 — CID 134590456

IUPAC[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C8H5F6NO6S2/c1-4-2-5(20-22(16,17)7(9,10)11)3-6(15-4)21-23(18,19)8(12,13)14/h2-3H,1H3
InChIKeyFFROSPMRHKFVHN-UHFFFAOYSA-N
MW389.25 g/mol
LogP1.85
Rot. Bonds4

About [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate

[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 134590456) has the molecular formula C8H5F6NO6S2 and a molecular weight of 389.25 g/mol. Its IUPAC name is [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
PubChem CID134590456
Molecular FormulaC8H5F6NO6S2
Molecular Weight389.25 g/mol
Exact Mass388.95
IUPAC Name[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C8H5F6NO6S2/c1-4-2-5(20-22(16,17)7(9,10)11)3-6(15-4)21-23(18,19)8(12,13)14/h2-3H,1H3
InChIKeyFFROSPMRHKFVHN-UHFFFAOYSA-N
XLogP1.85
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
(2-methyl-6-pyrrolidin-3-yl-4-pyridinyl) trifluoromethanesulfonate
CID 121271044
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(7,8-dimethoxy-1,6-dimethylisoquinolin-3-yl) trifluoromethanesulfonate
CID 137425656
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
CID 174416516
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate (CID 134590456) is [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is FFROSPMRHKFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NO6S2/c1-4-2-5(20-22(16,17)7(9,10)11)3-6(15-4)21-23(18,19)8(12,13)14/h2-3H,1H3.
What are the key properties of [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate?
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 389.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 134590456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).