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

C12H19BO5S — CID 106726710

IUPAC[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO5S/c1-12(2,3)19(16,17)9-8-18-11-6-4-10(5-7-11)13(14)15/h4-7,14-15H,8-9H2,1-3H3
InChIKeyBFHZRPZKOJKPDA-UHFFFAOYSA-N
MW286.16 g/mol
LogP-0.04
Rot. Bonds5

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

[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid (PubChem CID 106726710) has the molecular formula C12H19BO5S and a molecular weight of 286.16 g/mol. Its IUPAC name is [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
PubChem CID106726710
Molecular FormulaC12H19BO5S
Molecular Weight286.16 g/mol
Exact Mass286.10
IUPAC Name[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO5S/c1-12(2,3)19(16,17)9-8-18-11-6-4-10(5-7-11)13(14)15/h4-7,14-15H,8-9H2,1-3H3
InChIKeyBFHZRPZKOJKPDA-UHFFFAOYSA-N
XLogP-0.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 5-0.04
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)-2-fluorophenyl]boronic acid
CID 106726786
4-(2-tert-butylsulfonylethoxy)benzenecarbothioamide
CID 106724892
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
4-(2-tert-butylsulfonylethoxy)benzenecarboximidamide
CID 106725471
[4-(tert-butylsulfonylmethyl)phenyl]boronic acid
CID 165352341
5-(2-tert-butylsulfonylethoxy)-2-chloropyridine
CID 106735269
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
CID 106724915
[4-(2-tert-butylsulfonylethoxy)-2-chlorophenyl]methanamine
CID 106721622
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanol
CID 106726253
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801

Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid?
The IUPAC name of [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid (CID 106726710) is [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid?
The canonical SMILES for [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid is CC(C)(C)S(=O)(=O)CCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid?
The InChIKey is BFHZRPZKOJKPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO5S/c1-12(2,3)19(16,17)9-8-18-11-6-4-10(5-7-11)13(14)15/h4-7,14-15H,8-9H2,1-3H3.
What are the key properties of [4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid?
[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid has a molecular weight of 286.16 g/mol, XLogP of -0.04, 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)phenyl]boronic acid is sourced from PubChem (CID 106726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).