[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate

C14H10F6N2O6S2 — CID 11092040

IUPAC[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2nc(C)ccc2OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C14H10F6N2O6S2/c1-7-3-5-9(27-29(23,24)13(15,16)17)11(21-7)12-10(6-4-8(2)22-12)28-30(25,26)14(18,19)20/h3-6H,1-2H3
InChIKeyXBMVONKEGBPKAQ-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.22
Rot. Bonds5

About [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate

[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 11092040) has the molecular formula C14H10F6N2O6S2 and a molecular weight of 480.36 g/mol. Its IUPAC name is [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID11092040
Molecular FormulaC14H10F6N2O6S2
Molecular Weight480.36 g/mol
Exact Mass479.99
IUPAC Name[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2nc(C)ccc2OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C14H10F6N2O6S2/c1-7-3-5-9(27-29(23,24)13(15,16)17)11(21-7)12-10(6-4-8(2)22-12)28-30(25,26)14(18,19)20/h3-6H,1-2H3
InChIKeyXBMVONKEGBPKAQ-UHFFFAOYSA-N
XLogP3.22
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoic acid
CID 87601612
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
CID 23530902
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate (CID 11092040) is [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2nc(C)ccc2OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is XBMVONKEGBPKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O6S2/c1-7-3-5-9(27-29(23,24)13(15,16)17)11(21-7)12-10(6-4-8(2)22-12)28-30(25,26)14(18,19)20/h3-6H,1-2H3.
What are the key properties of [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate?
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 480.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 11092040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).