potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide

C7H6BF4KO2S — CID 131674176

IUPACpotassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide
SMILESCS(=O)(=O)c1ccc([B-](F)(F)F)cc1F.[K+]
InChIInChI=1S/C7H6BF4O2S.K/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12;/h2-4H,1H3;/q-1;+1
InChIKeyWXZMKHZTOJLFFE-UHFFFAOYSA-N
MW280.09 g/mol
LogP-1.71
Rot. Bonds2

About potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide

potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide (PubChem CID 131674176) has the molecular formula C7H6BF4KO2S and a molecular weight of 280.09 g/mol. Its IUPAC name is potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide.

Molecular Properties

Compound Namepotassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide
PubChem CID131674176
Molecular FormulaC7H6BF4KO2S
Molecular Weight280.09 g/mol
Exact Mass279.98
IUPAC Namepotassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide
SMILESCS(=O)(=O)c1ccc([B-](F)(F)F)cc1F.[K+]
InChIInChI=1S/C7H6BF4O2S.K/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12;/h2-4H,1H3;/q-1;+1
InChIKeyWXZMKHZTOJLFFE-UHFFFAOYSA-N
XLogP-1.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
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 potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide?
The IUPAC name of potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide (CID 131674176) is potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide.
What is the SMILES notation for potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide?
The canonical SMILES for potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide is CS(=O)(=O)c1ccc([B-](F)(F)F)cc1F.[K+].
What is the InChIKey of potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide?
The InChIKey is WXZMKHZTOJLFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF4O2S.K/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12;/h2-4H,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide?
potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide has a molecular weight of 280.09 g/mol, XLogP of -1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide is sourced from PubChem (CID 131674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).