1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid

C13H13ClF3NO4S — CID 45475735

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO4S/c14-8-4-5-11(9(7-8)13(15,16)17)23(21,22)18-6-2-1-3-10(18)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)
InChIKeyGNEXWWAELGLPQR-UHFFFAOYSA-N
MW371.76 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid

1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 45475735) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID45475735
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO4S/c14-8-4-5-11(9(7-8)13(15,16)17)23(21,22)18-6-2-1-3-10(18)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)
InChIKeyGNEXWWAELGLPQR-UHFFFAOYSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid (CID 45475735) is 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is GNEXWWAELGLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c14-8-4-5-11(9(7-8)13(15,16)17)23(21,22)18-6-2-1-3-10(18)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 371.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 45475735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).