(2-chloro-4-methylsulfonylphenyl)boronic acid

C7H8BClO4S — CID 77231160

IUPAC(2-chloro-4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C7H8BClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
InChIKeyIDMDXGFABYBAMW-UHFFFAOYSA-N
MW234.47 g/mol
LogP-0.58
Rot. Bonds2

About (2-chloro-4-methylsulfonylphenyl)boronic acid

(2-chloro-4-methylsulfonylphenyl)boronic acid (PubChem CID 77231160) has the molecular formula C7H8BClO4S and a molecular weight of 234.47 g/mol. Its IUPAC name is (2-chloro-4-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-4-methylsulfonylphenyl)boronic acid
PubChem CID77231160
Molecular FormulaC7H8BClO4S
Molecular Weight234.47 g/mol
Exact Mass233.99
IUPAC Name(2-chloro-4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C7H8BClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
InChIKeyIDMDXGFABYBAMW-UHFFFAOYSA-N
XLogP-0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.47
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-4-methylsulfonylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylsulfonylphenyl)boronic acid?
The IUPAC name of (2-chloro-4-methylsulfonylphenyl)boronic acid (CID 77231160) is (2-chloro-4-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-4-methylsulfonylphenyl)boronic acid?
The canonical SMILES for (2-chloro-4-methylsulfonylphenyl)boronic acid is CS(=O)(=O)c1ccc(B(O)O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylsulfonylphenyl)boronic acid?
The InChIKey is IDMDXGFABYBAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3.
What are the key properties of (2-chloro-4-methylsulfonylphenyl)boronic acid?
(2-chloro-4-methylsulfonylphenyl)boronic acid has a molecular weight of 234.47 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 77231160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).