4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid

C13H14F3NO5S — CID 154455344

IUPAC4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)23(20,21)22-11-4-2-1-3-10(11)9-5-7-17(8-6-9)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKeyGXURRKISHBWNJU-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.77
Rot. Bonds3

About 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid

4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 154455344) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
PubChem CID154455344
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)23(20,21)22-11-4-2-1-3-10(11)9-5-7-17(8-6-9)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKeyGXURRKISHBWNJU-UHFFFAOYSA-N
XLogP2.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.77
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-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid (CID 154455344) is 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is GXURRKISHBWNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c14-13(15,16)23(20,21)22-11-4-2-1-3-10(11)9-5-7-17(8-6-9)12(18)19/h1-4,9H,5-8H2,(H,18,19).
What are the key properties of 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154455344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).