trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide

C6H14BF3N2O2S — CID 140686854

IUPACtrifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide
SMILESCS(=O)(=O)N1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C6H13BF3N2O2S/c1-15(13,14)12-4-2-11(3-5-12)6-7(8,9)10/h2-6H2,1H3/q-1/p+1
InChIKeyJTVSVBMYJKKWQK-UHFFFAOYSA-O
MW246.06 g/mol
LogP-1.47
Rot. Bonds3

About trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide

trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide (PubChem CID 140686854) has the molecular formula C6H14BF3N2O2S and a molecular weight of 246.06 g/mol. Its IUPAC name is trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide
PubChem CID140686854
Molecular FormulaC6H14BF3N2O2S
Molecular Weight246.06 g/mol
Exact Mass246.08
IUPAC Nametrifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide
SMILESCS(=O)(=O)N1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C6H13BF3N2O2S/c1-15(13,14)12-4-2-11(3-5-12)6-7(8,9)10/h2-6H2,1H3/q-1/p+1
InChIKeyJTVSVBMYJKKWQK-UHFFFAOYSA-O
XLogP-1.47
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide (CID 140686854) is trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide is CS(=O)(=O)N1CC[NH+](C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide?
The InChIKey is JTVSVBMYJKKWQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13BF3N2O2S/c1-15(13,14)12-4-2-11(3-5-12)6-7(8,9)10/h2-6H2,1H3/q-1/p+1.
What are the key properties of trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide?
trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide has a molecular weight of 246.06 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide is sourced from PubChem (CID 140686854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).