[4-(2-methoxyethylsulfonyl)phenyl]boronic acid

C9H13BO5S — CID 67229169

IUPAC[4-(2-methoxyethylsulfonyl)phenyl]boronic acid
SMILESCOCCS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO5S/c1-15-6-7-16(13,14)9-4-2-8(3-5-9)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKeyODUVJDYTEMHUNR-UHFFFAOYSA-N
MW244.08 g/mol
LogP-1.21
Rot. Bonds5

About [4-(2-methoxyethylsulfonyl)phenyl]boronic acid

[4-(2-methoxyethylsulfonyl)phenyl]boronic acid (PubChem CID 67229169) has the molecular formula C9H13BO5S and a molecular weight of 244.08 g/mol. Its IUPAC name is [4-(2-methoxyethylsulfonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-methoxyethylsulfonyl)phenyl]boronic acid
PubChem CID67229169
Molecular FormulaC9H13BO5S
Molecular Weight244.08 g/mol
Exact Mass244.06
IUPAC Name[4-(2-methoxyethylsulfonyl)phenyl]boronic acid
SMILESCOCCS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO5S/c1-15-6-7-16(13,14)9-4-2-8(3-5-9)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKeyODUVJDYTEMHUNR-UHFFFAOYSA-N
XLogP-1.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 5-1.21
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

1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
(4-benzylsulfonylphenyl)boronic acid;methane
CID 158684616
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
CID 119220935
4-[2-(3-methoxypropoxy)ethylsulfonyl]aniline
CID 103182208
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
CID 58150647
2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192904
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(2-methoxyethylsulfonyl)benzamide;hydrochloride
CID 119573538
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethylsulfonyl)phenyl]boronic acid?
The IUPAC name of [4-(2-methoxyethylsulfonyl)phenyl]boronic acid (CID 67229169) is [4-(2-methoxyethylsulfonyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-methoxyethylsulfonyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-methoxyethylsulfonyl)phenyl]boronic acid is COCCS(=O)(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-methoxyethylsulfonyl)phenyl]boronic acid?
The InChIKey is ODUVJDYTEMHUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO5S/c1-15-6-7-16(13,14)9-4-2-8(3-5-9)10(11)12/h2-5,11-12H,6-7H2,1H3.
What are the key properties of [4-(2-methoxyethylsulfonyl)phenyl]boronic acid?
[4-(2-methoxyethylsulfonyl)phenyl]boronic acid has a molecular weight of 244.08 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethylsulfonyl)phenyl]boronic acid is sourced from PubChem (CID 67229169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).