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

• ChemBase ID: 142223
• Molecular Formular: C19H24BNO4S
• Molecular Mass: 373.27416
• Monoisotopic Mass: 373.15190965
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H24BNO4S/c1-14-9-11-17(12-10-14)26(22,23)21-16-8-6-7-15(13-16)20-24-18(2,3)19(4,5)25-20/h6-13,21H,1-5H3
• InChIKey: RGAZOXRZFCGICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 796061-08-0
• MDL Number: MFCD05663863
• PubChem SID: 162236453; 24882770
• PubChem CID: 16217721

CALCULATED PROPERTIES

• Acid pKa: 7.960054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9276056
• LogD (pH = 7.4): 4.8318934
• Log P: 4.929
• Molar Refractivity: 97.5865 cm^3
• Polarizability: 40.620754 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 636312

Packaging
1, 5 g in glass bottle