6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid

C9H12F3NO5S — CID 150826009

IUPAC6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
SMILESCC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)O
InChIInChI=1S/C9H12F3NO5S/c1-8(2)5-6(3-4-13(8)7(14)15)18-19(16,17)9(10,11)12/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyKKXVZNXIUAUWFZ-UHFFFAOYSA-N
MW303.26 g/mol
LogP1.90
Rot. Bonds2

About 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid

6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid (PubChem CID 150826009) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
PubChem CID150826009
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Name6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
SMILESCC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)O
InChIInChI=1S/C9H12F3NO5S/c1-8(2)5-6(3-4-13(8)7(14)15)18-19(16,17)9(10,11)12/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyKKXVZNXIUAUWFZ-UHFFFAOYSA-N
XLogP1.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22625668
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 90097842
(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
CID 87758862
methyl-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 23525690
dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
CID 10918341
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 89078468
spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
CID 122573938
[(1R,8aS)-1-[(1R)-1-iodoethyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] trifluoromethanesulfonate
CID 11212857
ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90990755

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid?
The IUPAC name of 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid (CID 150826009) is 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid is CC1(C)CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)O.
What is the InChIKey of 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid?
The InChIKey is KKXVZNXIUAUWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5S/c1-8(2)5-6(3-4-13(8)7(14)15)18-19(16,17)9(10,11)12/h3H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid?
6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 150826009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).