1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

C13H14F3NO4S — CID 846258

IUPAC1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)10-1-3-11(4-2-10)22(20,21)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKeyXYXGCEIXRGJTHG-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.19
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 846258) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID846258
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)10-1-3-11(4-2-10)22(20,21)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKeyXYXGCEIXRGJTHG-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 846258) is 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is XYXGCEIXRGJTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)10-1-3-11(4-2-10)22(20,21)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 846258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).