4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid

C13H14F3NO4S — CID 67054678

IUPAC4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)9-2-1-3-11(8-9)22(20,21)10-4-6-17(7-5-10)12(18)19/h1-3,8,10H,4-7H2,(H,18,19)
InChIKeyPSNCEYSSEMEARB-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.62
Rot. Bonds2

About 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid

4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 67054678) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
PubChem CID67054678
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)9-2-1-3-11(8-9)22(20,21)10-4-6-17(7-5-10)12(18)19/h1-3,8,10H,4-7H2,(H,18,19)
InChIKeyPSNCEYSSEMEARB-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid (CID 67054678) is 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid is O=C(O)N1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
The InChIKey is PSNCEYSSEMEARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)9-2-1-3-11(8-9)22(20,21)10-4-6-17(7-5-10)12(18)19/h1-3,8,10H,4-7H2,(H,18,19).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67054678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).