[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate

C13H14F3NO4S — CID 87883244

IUPAC[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate
SMILESO=C(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CCCCN1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)9-4-6-10(7-5-9)22(19,20)21-12(18)11-3-1-2-8-17-11/h4-7,11,17H,1-3,8H2
InChIKeyGCTFBKSEXDZLEE-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.08
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate

[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate (PubChem CID 87883244) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate
PubChem CID87883244
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate
SMILESO=C(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CCCCN1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)9-4-6-10(7-5-9)22(19,20)21-12(18)11-3-1-2-8-17-11/h4-7,11,17H,1-3,8H2
InChIKeyGCTFBKSEXDZLEE-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl pyrrolidine-2-carboxylate
CID 54547864
N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 11701623
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 103808490
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
[(2R)-piperidin-2-yl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 138057289
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
2-[4-(trifluoromethyl)phenyl]azepane
CID 3972899

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate (CID 87883244) is [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate is O=C(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CCCCN1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate?
The InChIKey is GCTFBKSEXDZLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)9-4-6-10(7-5-9)22(19,20)21-12(18)11-3-1-2-8-17-11/h4-7,11,17H,1-3,8H2.
What are the key properties of [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate?
[4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]sulfonyl piperidine-2-carboxylate is sourced from PubChem (CID 87883244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).