[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid

C12H18BFO5S — CID 106726786

IUPAC[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C12H18BFO5S/c1-12(2,3)20(17,18)7-6-19-9-4-5-10(13(15)16)11(14)8-9/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeyLFUKNHDVSQJYOC-UHFFFAOYSA-N
MW304.15 g/mol
LogP0.10
Rot. Bonds5

About [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid

[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid (PubChem CID 106726786) has the molecular formula C12H18BFO5S and a molecular weight of 304.15 g/mol. Its IUPAC name is [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
PubChem CID106726786
Molecular FormulaC12H18BFO5S
Molecular Weight304.15 g/mol
Exact Mass304.10
IUPAC Name[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C12H18BFO5S/c1-12(2,3)20(17,18)7-6-19-9-4-5-10(13(15)16)11(14)8-9/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeyLFUKNHDVSQJYOC-UHFFFAOYSA-N
XLogP0.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
CID 106726710
4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
CID 106724915
3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 106728175
(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
CID 65203771
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
CID 106724892
[4-(2-tert-butylsulfonylethoxy)-3-fluorophenyl]methanol
CID 107690715
[4-(2-tert-butylsulfonylethoxy)-2-chlorophenyl]methanamine
CID 106721622
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanol
CID 106726253
5-(2-tert-butylsulfonylethoxy)-2-chloropyridine
CID 106735269

Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid?
The IUPAC name of [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid (CID 106726786) is [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid is CC(C)(C)S(=O)(=O)CCOc1ccc(B(O)O)c(F)c1.
What is the InChIKey of [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid?
The InChIKey is LFUKNHDVSQJYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO5S/c1-12(2,3)20(17,18)7-6-19-9-4-5-10(13(15)16)11(14)8-9/h4-5,8,15-16H,6-7H2,1-3H3.
What are the key properties of [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid?
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid has a molecular weight of 304.15 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 106726786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).