[5-(benzylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase ID: 88840
• Molecular Formular: C14H16BNO4S
• Molecular Mass: 305.15714
• Monoisotopic Mass: 305.0893094
• SMILES: B(c1c(ccc(c1)S(=O)(=O)NCc1ccccc1)C)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)NCc1ccccc1)O
• InChI: InChI=1S/C14H16BNO4S/c1-11-7-8-13(9-14(11)15(17)18)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16-18H,10H2,1H3
• InChIKey: VFDVOIFZPBZUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(benzylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 5-(benzylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: 4-(N-Benzylsulphamoyl)-2-boronotoluene; N-Benzyl-3-borono-4-methylbenzenesulphonamide; 5-(N-Benzylsulphamoyl)-2-methylbenzeneboronic acid 97%; N-BENZYL 3-BORONO-4-METHYLBENZENESULFONAMIDE; N-Benzyl 3-borono-4-methylbenzenesulfonamide; 5-Benzylsulfamoyl-2-methylphenylboronic acid; 5-Benzylsulfamoyl-2-methylbenzeneboronic acid; 5-苄基磺酰胺基-2-甲基苯硼酸

Database IDs

• CAS Number: 871329-73-6
• MDL Number: MFCD07363760
• PubChem SID: 162075738
• PubChem CID: 44119420

CALCULATED PROPERTIES

• Acid pKa: 8.569231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7629325
• LogD (pH = 7.4): 2.7350123
• Log P: 2.7633
• Molar Refractivity: 77.3119 cm^3
• Polarizability: 32.00864 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 118-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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%; 98%