4-bromo-N-{2-[(tert-butyldimethylsilyl)oxy]ethyl}benzene-1-sulfonamide

• ChemBase ID: 89974
• Molecular Formular: C14H24BrNO3SSi
• Molecular Mass: 394.39976
• Monoisotopic Mass: 393.04295317
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCCO[Si](C(C)(C)C)(C)C
• Canonical SMILES: CC([Si](OCCNS(=O)(=O)c1ccc(cc1)Br)(C)C)(C)C
• InChI: InChI=1S/C14H24BrNO3SSi/c1-14(2,3)21(4,5)19-11-10-16-20(17,18)13-8-6-12(15)7-9-13/h6-9,16H,10-11H2,1-5H3
• InChIKey: MDGPCUSYXKGALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-{2-[(tert-butyldimethylsilyl)oxy]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-{2-[(tert-butyldimethylsilyl)oxy]ethyl}benzenesulfonamide
• Synonyms: 4-Bromo-N-[2-(tert-butyldimethylsilyloxy)ethyl]benzenesulphonamide 98%

Database IDs

• CAS Number: 850429-52-6
• MDL Number: MFCD06659896
• PubChem SID: 162076829
• PubChem CID: 44119632

CALCULATED PROPERTIES

• Acid pKa: 9.615962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.838469
• LogD (pH = 7.4): 3.836057
• Log P: 3.8385
• Molar Refractivity: 86.8758 cm^3
• Polarizability: 36.782352 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C

Safety Information

• Storage Warning: Irritant