1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid

C12H12F3NO4S — CID 60971816

IUPAC1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO4S/c13-7-5-8(14)11(9(15)6-7)21(19,20)16-4-2-1-3-10(16)12(17)18/h5-6,10H,1-4H2,(H,17,18)
InChIKeyPTEUYLLMRCRUIT-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.73
Rot. Bonds3

About 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid

1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 60971816) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID60971816
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO4S/c13-7-5-8(14)11(9(15)6-7)21(19,20)16-4-2-1-3-10(16)12(17)18/h5-6,10H,1-4H2,(H,17,18)
InChIKeyPTEUYLLMRCRUIT-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372459
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43084154
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969331
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023
1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43361188
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid (CID 60971816) is 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is PTEUYLLMRCRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-7-5-8(14)11(9(15)6-7)21(19,20)16-4-2-1-3-10(16)12(17)18/h5-6,10H,1-4H2,(H,17,18).
What are the key properties of 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid?
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 60971816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).