(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate

C13H10F3NO3S — CID 101475553

IUPAC(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESCc1cc(-c2ccccc2)c(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C13H10F3NO3S/c1-9-7-11(10-5-3-2-4-6-10)12(8-17-9)20-21(18,19)13(14,15)16/h2-8H,1H3
InChIKeyNOGJUNOIECYLFB-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.29
Rot. Bonds3

About (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate

(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 101475553) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID101475553
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESCc1cc(-c2ccccc2)c(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C13H10F3NO3S/c1-9-7-11(10-5-3-2-4-6-10)12(8-17-9)20-21(18,19)13(14,15)16/h2-8H,1H3
InChIKeyNOGJUNOIECYLFB-UHFFFAOYSA-N
XLogP3.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.29
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

(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463
(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane
CID 142961712
2,5-dimethyl-4-phenylpyridine
CID 603086
[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 166806132
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
CID 167591482
(6-methyl-4-phenyl-3-pyridinyl)carbamic acid
CID 118392353

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate (CID 101475553) is (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate is Cc1cc(-c2ccccc2)c(OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is NOGJUNOIECYLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-9-7-11(10-5-3-2-4-6-10)12(8-17-9)20-21(18,19)13(14,15)16/h2-8H,1H3.
What are the key properties of (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 317.29 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 101475553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).