[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid

C11H17BO5S — CID 63216685

IUPAC[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C11H17BO5S/c1-9-8-10(12(13)14)4-5-11(9)17-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeySOOFXVPNVNYUCY-UHFFFAOYSA-N
MW272.13 g/mol
LogP-0.51
Rot. Bonds6

About [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid

[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid (PubChem CID 63216685) has the molecular formula C11H17BO5S and a molecular weight of 272.13 g/mol. Its IUPAC name is [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
PubChem CID63216685
Molecular FormulaC11H17BO5S
Molecular Weight272.13 g/mol
Exact Mass272.09
IUPAC Name[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C11H17BO5S/c1-9-8-10(12(13)14)4-5-11(9)17-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeySOOFXVPNVNYUCY-UHFFFAOYSA-N
XLogP-0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hex-4-enoxy-3-methylphenyl)boronic acid
CID 176885311
potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
CID 63678251
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
CID 63216731
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
CID 63216862
[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
CID 79260598
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
CID 63549557
2-ethyl-6-methyl-3-(3-methylsulfonylpropoxy)pyridine
CID 99831600
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid?
The IUPAC name of [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid (CID 63216685) is [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid is Cc1cc(B(O)O)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid?
The InChIKey is SOOFXVPNVNYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO5S/c1-9-8-10(12(13)14)4-5-11(9)17-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid?
[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid has a molecular weight of 272.13 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid is sourced from PubChem (CID 63216685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).