potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide

C5H12BF3KNO2S — CID 79858327

IUPACpotassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
SMILESCN(CCS(C)(=O)=O)C[B-](F)(F)F.[K+]
InChIInChI=1S/C5H12BF3NO2S.K/c1-10(5-6(7,8)9)3-4-13(2,11)12;/h3-5H2,1-2H3;/q-1;+1
InChIKeyCQJSBVVTXZPONN-UHFFFAOYSA-N
MW257.13 g/mol
LogP-2.65
Rot. Bonds5

About potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide

potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide (PubChem CID 79858327) has the molecular formula C5H12BF3KNO2S and a molecular weight of 257.13 g/mol. Its IUPAC name is potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
PubChem CID79858327
Molecular FormulaC5H12BF3KNO2S
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Namepotassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
SMILESCN(CCS(C)(=O)=O)C[B-](F)(F)F.[K+]
InChIInChI=1S/C5H12BF3NO2S.K/c1-10(5-6(7,8)9)3-4-13(2,11)12;/h3-5H2,1-2H3;/q-1;+1
InChIKeyCQJSBVVTXZPONN-UHFFFAOYSA-N
XLogP-2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
The IUPAC name of potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide (CID 79858327) is potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
The canonical SMILES for potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide is CN(CCS(C)(=O)=O)C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
The InChIKey is CQJSBVVTXZPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BF3NO2S.K/c1-10(5-6(7,8)9)3-4-13(2,11)12;/h3-5H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide has a molecular weight of 257.13 g/mol, XLogP of -2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide is sourced from PubChem (CID 79858327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).