1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine

C12H13ClF3NO2S — CID 801298

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCC1
InChIInChI=1S/C12H13ClF3NO2S/c13-10-5-4-9(12(14,15)16)8-11(10)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyOKUGMBMOWIYCSU-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.53
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 801298) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID801298
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCC1
InChIInChI=1S/C12H13ClF3NO2S/c13-10-5-4-9(12(14,15)16)8-11(10)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyOKUGMBMOWIYCSU-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 801298) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is OKUGMBMOWIYCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c13-10-5-4-9(12(14,15)16)8-11(10)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 327.76 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 801298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).