1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium

C11H14F3N2O3S+ — CID 2079401

IUPAC1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH2+]CC1
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)19-9-1-3-10(4-2-9)20(17,18)16-7-5-15-6-8-16/h1-4,15H,5-8H2/p+1
InChIKeyYNZSAWALMDCRMX-UHFFFAOYSA-O
MW311.31 g/mol
LogP0.15
Rot. Bonds3

About 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium

1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium (PubChem CID 2079401) has the molecular formula C11H14F3N2O3S+ and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
PubChem CID2079401
Molecular FormulaC11H14F3N2O3S+
Molecular Weight311.31 g/mol
Exact Mass311.07
IUPAC Name1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH2+]CC1
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)19-9-1-3-10(4-2-9)20(17,18)16-7-5-15-6-8-16/h1-4,15H,5-8H2/p+1
InChIKeyYNZSAWALMDCRMX-UHFFFAOYSA-O
XLogP0.15
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-6-[4-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octane
CID 131703378
1-(4-fluorophenyl)sulfonylpiperazin-4-ium
CID 2063341
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
N-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714915
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
furan-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24531914
1-(thiophen-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 17422638
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium (CID 2079401) is 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH2+]CC1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium?
The InChIKey is YNZSAWALMDCRMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13F3N2O3S/c12-11(13,14)19-9-1-3-10(4-2-9)20(17,18)16-7-5-15-6-8-16/h1-4,15H,5-8H2/p+1.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium?
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium has a molecular weight of 311.31 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium is sourced from PubChem (CID 2079401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).