(3-amino-4-methylsulfonylphenyl)boronic acid

C7H10BNO4S — CID 119086618

IUPAC(3-amino-4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)cc1N
InChIInChI=1S/C7H10BNO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,9H2,1H3
InChIKeyOMGIBXCHINWTOI-UHFFFAOYSA-N
MW215.04 g/mol
LogP-1.65
Rot. Bonds2

About (3-amino-4-methylsulfonylphenyl)boronic acid

(3-amino-4-methylsulfonylphenyl)boronic acid (PubChem CID 119086618) has the molecular formula C7H10BNO4S and a molecular weight of 215.04 g/mol. Its IUPAC name is (3-amino-4-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(3-amino-4-methylsulfonylphenyl)boronic acid
PubChem CID119086618
Molecular FormulaC7H10BNO4S
Molecular Weight215.04 g/mol
Exact Mass215.04
IUPAC Name(3-amino-4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)cc1N
InChIInChI=1S/C7H10BNO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,9H2,1H3
InChIKeyOMGIBXCHINWTOI-UHFFFAOYSA-N
XLogP-1.65
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylsulfonylphenyl)boronic acid?
The IUPAC name of (3-amino-4-methylsulfonylphenyl)boronic acid (CID 119086618) is (3-amino-4-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for (3-amino-4-methylsulfonylphenyl)boronic acid?
The canonical SMILES for (3-amino-4-methylsulfonylphenyl)boronic acid is CS(=O)(=O)c1ccc(B(O)O)cc1N.
What is the InChIKey of (3-amino-4-methylsulfonylphenyl)boronic acid?
The InChIKey is OMGIBXCHINWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,9H2,1H3.
What are the key properties of (3-amino-4-methylsulfonylphenyl)boronic acid?
(3-amino-4-methylsulfonylphenyl)boronic acid has a molecular weight of 215.04 g/mol, XLogP of -1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 119086618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).