1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium

C11H13ClF3N2O2S+ — CID 2443156

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CC[NH2+]CC1
InChIInChI=1S/C11H12ClF3N2O2S/c12-9-2-1-8(11(13,14)15)7-10(9)20(18,19)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2/p+1
InChIKeyJYLUVSVPHPSYCG-UHFFFAOYSA-O
MW329.75 g/mol
LogP0.93
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium (PubChem CID 2443156) has the molecular formula C11H13ClF3N2O2S+ and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium
PubChem CID2443156
Molecular FormulaC11H13ClF3N2O2S+
Molecular Weight329.75 g/mol
Exact Mass329.03
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CC[NH2+]CC1
InChIInChI=1S/C11H12ClF3N2O2S/c12-9-2-1-8(11(13,14)15)7-10(9)20(18,19)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2/p+1
InChIKeyJYLUVSVPHPSYCG-UHFFFAOYSA-O
XLogP0.93
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium (CID 2443156) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CC[NH2+]CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium?
The InChIKey is JYLUVSVPHPSYCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12ClF3N2O2S/c12-9-2-1-8(11(13,14)15)7-10(9)20(18,19)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2/p+1.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium has a molecular weight of 329.75 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-4-ium is sourced from PubChem (CID 2443156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).