{3-[methyl(2-nitrophenyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 298559
• Molecular Formular: C13H13BN2O6S
• Molecular Mass: 336.12812
• Monoisotopic Mass: 336.05873755
• SMILES: B(c1cccc(c1)S(=O)(=O)N(C)c1ccccc1[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N(c1ccccc1[N+](=O)[O-])C)O
• InChI: InChI=1S/C13H13BN2O6S/c1-15(12-7-2-3-8-13(12)16(19)20)23(21,22)11-6-4-5-10(9-11)14(17)18/h2-9,17-18H,1H3
• InChIKey: DXKDWPNDSRHLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[methyl(2-nitrophenyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[methyl(2-nitrophenyl)sulfamoyl]phenylboronic acid
• Synonyms: 3-[N-Methyl-N-(2-nitrophenyl)sulfamoyl]benzeneboronic acid; 3-[N-甲基-N-(2-硝基苯基)磺酰胺基]苯硼酸

Database IDs

• MDL Number: MFCD20265204
• PubChem SID: 180684090
• PubChem CID: 73995688

CALCULATED PROPERTIES

• Acid pKa: 8.507536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4008758
• LogD (pH = 7.4): 2.3688252
• Log P: 2.4013
• Molar Refractivity: 79.6571 cm^3
• Polarizability: 32.191925 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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%