(3-aminomethanesulfonylphenyl)boronic acid

• ChemBase ID: 298364
• Molecular Formular: C7H10BNO4S
• Molecular Mass: 215.0346
• Monoisotopic Mass: 215.04235921
• SMILES: B(c1cccc(c1)S(=O)(=O)CN)(O)O
• Canonical SMILES: NCS(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C7H10BNO4S/c9-5-14(12,13)7-3-1-2-6(4-7)8(10)11/h1-4,10-11H,5,9H2
• InChIKey: USFAUQUAACVPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminomethanesulfonylphenyl)boronic acid
• IUPAC Traditional name: 3-aminomethanesulfonylphenylboronic acid
• Synonyms: 3-Methylaminosulfonylphenylboronic acid; 3-Methylsulfamoylbenzeneboronic acid; 3-甲基磺酰胺基苯硼酸

Database IDs

• CAS Number: 871329-75-8
• MDL Number: MFCD07363845
• PubChem SID: 180683895
• PubChem CID: 73995533

CALCULATED PROPERTIES

• Acid pKa: 8.520519
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.07488555
• LogD (pH = 7.4): 0.11672926
• Log P: 0.1493
• Molar Refractivity: 47.3042 cm^3
• Polarizability: 21.081501 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%