(4-methylsulfonylphenyl)boronic acid

C7H9BO4S — CID 2734364

IUPAC(4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKeyVDUKDQTYMWUSAC-UHFFFAOYSA-N
MW200.02 g/mol
LogP-1.23
Rot. Bonds2

About (4-methylsulfonylphenyl)boronic acid

(4-methylsulfonylphenyl)boronic acid (PubChem CID 2734364) has the molecular formula C7H9BO4S and a molecular weight of 200.02 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)boronic acid
PubChem CID2734364
Molecular FormulaC7H9BO4S
Molecular Weight200.02 g/mol
Exact Mass200.03
IUPAC Name(4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKeyVDUKDQTYMWUSAC-UHFFFAOYSA-N
XLogP-1.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.02
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)boronic acid?
The IUPAC name of (4-methylsulfonylphenyl)boronic acid (CID 2734364) is (4-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for (4-methylsulfonylphenyl)boronic acid?
The canonical SMILES for (4-methylsulfonylphenyl)boronic acid is CS(=O)(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)boronic acid?
The InChIKey is VDUKDQTYMWUSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3.
What are the key properties of (4-methylsulfonylphenyl)boronic acid?
(4-methylsulfonylphenyl)boronic acid has a molecular weight of 200.02 g/mol, XLogP of -1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 2734364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).