(3-{[(2,4,6-trimethylbenzenesulfonamido)imino]methyl}phenyl)boronic acid

• ChemBase ID: 87791
• Molecular Formular: C16H19BN2O4S
• Molecular Mass: 346.20906
• Monoisotopic Mass: 346.1158585
• SMILES: O=S(=O)(c1c(cc(cc1C)C)C)N/N=C/c1cccc(c1)B(O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)N/N=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C16H19BN2O4S/c1-11-7-12(2)16(13(3)8-11)24(22,23)19-18-10-14-5-4-6-15(9-14)17(20)21/h4-10,19-21H,1-3H3
• InChIKey: CNCIYFHRILXDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(2,4,6-trimethylbenzenesulfonamido)imino]methyl}phenyl)boronic acid
• IUPAC Traditional name: 3-[(2,4,6-trimethylbenzenesulfonamidoimino)methyl]phenylboronic acid
• Synonyms: N'-(3-Boronobenzylidene)-2,4,6-trimethylbenzenesulphonohydrazide; 3-{2-[(Mesitylsulphonyl)hydrazono]methyl}benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09258740
• PubChem SID: 162074831
• PubChem CID: 44119191

CALCULATED PROPERTIES

• Acid pKa: 8.669435
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.219945
• LogD (pH = 7.4): 4.200682
• Log P: 4.2202
• Molar Refractivity: 90.9841 cm^3
• Polarizability: 36.2609 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Irritant