[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid

C10H15BO5S — CID 83140998

IUPAC[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
SMILESCc1cc(OCCS(C)(=O)=O)ccc1B(O)O
InChIInChI=1S/C10H15BO5S/c1-8-7-9(3-4-10(8)11(12)13)16-5-6-17(2,14)15/h3-4,7,12-13H,5-6H2,1-2H3
InChIKeyPJLVHOSJKZMSIZ-UHFFFAOYSA-N
MW258.10 g/mol
LogP-0.90
Rot. Bonds5

About [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid

[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid (PubChem CID 83140998) has the molecular formula C10H15BO5S and a molecular weight of 258.10 g/mol. Its IUPAC name is [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
PubChem CID83140998
Molecular FormulaC10H15BO5S
Molecular Weight258.10 g/mol
Exact Mass258.07
IUPAC Name[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
SMILESCc1cc(OCCS(C)(=O)=O)ccc1B(O)O
InChIInChI=1S/C10H15BO5S/c1-8-7-9(3-4-10(8)11(12)13)16-5-6-17(2,14)15/h3-4,7,12-13H,5-6H2,1-2H3
InChIKeyPJLVHOSJKZMSIZ-UHFFFAOYSA-N
XLogP-0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 5-0.90
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

2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786
(1R)-1-[4-(2-methylsulfonylethoxy)phenyl]ethanol
CID 63364098
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64763839
2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721630
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid?
The IUPAC name of [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid (CID 83140998) is [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid?
The canonical SMILES for [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid is Cc1cc(OCCS(C)(=O)=O)ccc1B(O)O.
What is the InChIKey of [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid?
The InChIKey is PJLVHOSJKZMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO5S/c1-8-7-9(3-4-10(8)11(12)13)16-5-6-17(2,14)15/h3-4,7,12-13H,5-6H2,1-2H3.
What are the key properties of [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid?
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid has a molecular weight of 258.10 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid is sourced from PubChem (CID 83140998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).