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

C13H12F3NO5S — CID 143053722

IUPAC4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C13H12F3NO5S/c14-13(15,16)23(20,21)22-11-3-1-2-10(8-11)9-4-6-17(7-5-9)12(18)19/h1-4,8H,5-7H2,(H,18,19)
InChIKeyYJXVEUBUMZHDHZ-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.68
Rot. Bonds3

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

4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 143053722) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID143053722
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Name4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C13H12F3NO5S/c14-13(15,16)23(20,21)22-11-3-1-2-10(8-11)9-4-6-17(7-5-9)12(18)19/h1-4,8H,5-7H2,(H,18,19)
InChIKeyYJXVEUBUMZHDHZ-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 143053722) is 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is YJXVEUBUMZHDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c14-13(15,16)23(20,21)22-11-3-1-2-10(8-11)9-4-6-17(7-5-9)12(18)19/h1-4,8H,5-7H2,(H,18,19).
What are the key properties of 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 351.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 143053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).