{4-[(naphthalen-1-yl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 75784
• Molecular Formular: C16H14BNO4S
• Molecular Mass: 327.16266
• Monoisotopic Mass: 327.07365933
• SMILES: S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)Nc1cccc2c1cccc2)O
• InChI: InChI=1S/C16H14BNO4S/c19-17(20)13-8-10-14(11-9-13)23(21,22)18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18-20H
• InChIKey: UOKSWRGMRNZXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(naphthalen-1-yl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(naphthalen-1-yl)sulfamoyl]phenylboronic acid
• Synonyms: 4-(Naphth-1-ylsulphamoyl)benzeneboronic acid; (4-(N-(Naphthalen-1-yl)sulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-95-5
• MDL Number: MFCD09800885
• PubChem SID: 162040702
• PubChem CID: 44118792

CALCULATED PROPERTIES

• Acid pKa: 7.2132964
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1956437
• LogD (pH = 7.4): 2.8277624
• Log P: 3.2034
• Molar Refractivity: 83.8859 cm^3
• Polarizability: 35.894394 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%