4-methyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 142224
• Molecular Formular: C19H24BNO4S
• Molecular Mass: 373.27416
• Monoisotopic Mass: 373.15190965
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H24BNO4S/c1-14-6-12-17(13-7-14)26(22,23)21-16-10-8-15(9-11-16)20-24-18(2,3)19(4,5)25-20/h6-13,21H,1-5H3
• InChIKey: RLVWYHYMSBRBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
• Synonyms: 4-(TOLUENE-4-SULFONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER; 4-(p-Toluenesulfonylamino)phenylboronic acid pinacol ester; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-p-toluenesulfonamide; N-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyltolylsulfonamide; 4-(甲苯-4-磺酰胺)苯硼酸频哪醇酯; N-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基]-对甲苯磺酰胺; N-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基甲苯基磺酰胺

Database IDs

• CAS Number: 674776-54-6
• MDL Number: MFCD05663861
• PubChem SID: 162236454; 24882769
• PubChem CID: 16217720

CALCULATED PROPERTIES

• Acid pKa: 7.6766787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9263268
• LogD (pH = 7.4): 4.7608852
• Log P: 4.929
• Molar Refractivity: 97.5865 cm^3
• Polarizability: 40.620472 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C19H24BNO4S

DETAILS

Sigma Aldrich - 636304

Packaging
1, 5 g in glass bottle