1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C12H11ClF3NO3S — CID 2445645

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C12H11ClF3NO3S/c13-10-2-1-8(12(14,15)16)7-11(10)21(19,20)17-5-3-9(18)4-6-17/h1-2,7H,3-6H2
InChIKeyBKTSCVXIBQCUSG-UHFFFAOYSA-N
MW341.74 g/mol
LogP2.71
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 2445645) has the molecular formula C12H11ClF3NO3S and a molecular weight of 341.74 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID2445645
Molecular FormulaC12H11ClF3NO3S
Molecular Weight341.74 g/mol
Exact Mass341.01
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C12H11ClF3NO3S/c13-10-2-1-8(12(14,15)16)7-11(10)21(19,20)17-5-3-9(18)4-6-17/h1-2,7H,3-6H2
InChIKeyBKTSCVXIBQCUSG-UHFFFAOYSA-N
XLogP2.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 2445645) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is BKTSCVXIBQCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3S/c13-10-2-1-8(12(14,15)16)7-11(10)21(19,20)17-5-3-9(18)4-6-17/h1-2,7H,3-6H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 341.74 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 2445645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).