potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide

C10H12BF4KO3S — CID 106726802

IUPACpotassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide
SMILESCCS(=O)(=O)CCOc1cc(F)ccc1[B-](F)(F)F.[K+]
InChIInChI=1S/C10H12BF4O3S.K/c1-2-19(16,17)6-5-18-10-7-8(12)3-4-9(10)11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1
InChIKeySXKRUTAXLTVIHP-UHFFFAOYSA-N
MW338.17 g/mol
LogP-1.30
Rot. Bonds6

About potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide

potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide (PubChem CID 106726802) has the molecular formula C10H12BF4KO3S and a molecular weight of 338.17 g/mol. Its IUPAC name is potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide
PubChem CID106726802
Molecular FormulaC10H12BF4KO3S
Molecular Weight338.17 g/mol
Exact Mass338.02
IUPAC Namepotassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide
SMILESCCS(=O)(=O)CCOc1cc(F)ccc1[B-](F)(F)F.[K+]
InChIInChI=1S/C10H12BF4O3S.K/c1-2-19(16,17)6-5-18-10-7-8(12)3-4-9(10)11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1
InChIKeySXKRUTAXLTVIHP-UHFFFAOYSA-N
XLogP-1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium [2-(2-ethylsulfonylethoxy)phenyl]-trifluoroboranuide
CID 106726730
(1S)-1-[2-(2-ethylsulfonylethoxy)-4-fluorophenyl]ethanol
CID 78932553
trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
CID 103410551
potassium trifluoro-(4-fluoro-2-hept-6-enoxyphenyl)boranuide
CID 107007667
[5-fluoro-2-(2-propylsulfonylethoxy)phenyl]methanamine
CID 107694959
potassium trifluoro-[4-fluoro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]boranuide
CID 106705328
potassium trifluoro-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135595
trifluoro-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 107691526
potassium trifluoro-[5-fluoro-2-(3-methylbut-3-enoxy)phenyl]boranuide
CID 114472982
trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
CID 104648215

Frequently Asked Questions

What is the IUPAC name of potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide?
The IUPAC name of potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide (CID 106726802) is potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide.
What is the SMILES notation for potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide?
The canonical SMILES for potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide is CCS(=O)(=O)CCOc1cc(F)ccc1[B-](F)(F)F.[K+].
What is the InChIKey of potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide?
The InChIKey is SXKRUTAXLTVIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF4O3S.K/c1-2-19(16,17)6-5-18-10-7-8(12)3-4-9(10)11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1.
What are the key properties of potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide?
potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide has a molecular weight of 338.17 g/mol, XLogP of -1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-(2-ethylsulfonylethoxy)-4-fluorophenyl]-trifluoroboranuide is sourced from PubChem (CID 106726802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).