6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H12F3NO5S — CID 175252036

IUPAC6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC(OS(=O)(=O)C(F)(F)F)=CC1c1ccccc1
InChIInChI=1S/C13H12F3NO5S/c14-13(15,16)23(20,21)22-10-6-7-17(12(18)19)11(8-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,18,19)
InChIKeyDUHPVRKSNOOXLB-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.86
Rot. Bonds3

About 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175252036) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175252036
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Name6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC(OS(=O)(=O)C(F)(F)F)=CC1c1ccccc1
InChIInChI=1S/C13H12F3NO5S/c14-13(15,16)23(20,21)22-10-6-7-17(12(18)19)11(8-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,18,19)
InChIKeyDUHPVRKSNOOXLB-UHFFFAOYSA-N
XLogP2.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175252036) is 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CCC(OS(=O)(=O)C(F)(F)F)=CC1c1ccccc1.
What is the InChIKey of 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is DUHPVRKSNOOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c14-13(15,16)23(20,21)22-10-6-7-17(12(18)19)11(8-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,18,19).
What are the key properties of 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 351.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175252036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).