N-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 811921
• Molecular Formular: C16H26BNO4S
• Molecular Mass: 339.25794
• Monoisotopic Mass: 339.16755972
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C16H26BNO4S/c1-14(2,3)18-23(19,20)13-10-8-12(9-11-13)17-21-15(4,5)16(6,7)22-17/h8-11,18H,1-7H3
• InChIKey: NUVAQUSOEGIPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• Synonyms: 4-(TERT-BUTYLAMINO)SULFONYLPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 648905-63-9

CALCULATED PROPERTIES

• Molar Refractivity: 86.5733 cm^3
• Polarizability: 36.640976 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.741511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6138768
• LogD (pH = 7.4): 3.612069
• Log P: 3.6139

PROPERTIES

Product Information

• Purity: 98%