1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride

C5H11ClF3N2O2S+ — CID 86667038

IUPAC1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride
SMILESCl.O=S(=O)(N1CC[NH2+]CC1)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2S.ClH/c6-5(7,8)13(11,12)10-3-1-9-2-4-10;/h9H,1-4H2;1H/p+1
InChIKeyBIJYIDREOWGURF-UHFFFAOYSA-O
MW255.67 g/mol
LogP-0.86
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride

1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride (PubChem CID 86667038) has the molecular formula C5H11ClF3N2O2S+ and a molecular weight of 255.67 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride
PubChem CID86667038
Molecular FormulaC5H11ClF3N2O2S+
Molecular Weight255.67 g/mol
Exact Mass255.02
IUPAC Name1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride
SMILESCl.O=S(=O)(N1CC[NH2+]CC1)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2S.ClH/c6-5(7,8)13(11,12)10-3-1-9-2-4-10;/h9H,1-4H2;1H/p+1
InChIKeyBIJYIDREOWGURF-UHFFFAOYSA-O
XLogP-0.86
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride?
The IUPAC name of 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride (CID 86667038) is 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride?
The canonical SMILES for 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride is Cl.O=S(=O)(N1CC[NH2+]CC1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride?
The InChIKey is BIJYIDREOWGURF-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9F3N2O2S.ClH/c6-5(7,8)13(11,12)10-3-1-9-2-4-10;/h9H,1-4H2;1H/p+1.
What are the key properties of 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride?
1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride has a molecular weight of 255.67 g/mol, XLogP of -0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)piperazin-4-ium;hydrochloride is sourced from PubChem (CID 86667038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).