2,4,6-tris(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 302089
• Molecular Formular: C15H25NO2S
• Molecular Mass: 283.4295
• Monoisotopic Mass: 283.16060005
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)N)C(C)C)C(C)C)C
• InChI: InChI=1S/C15H25NO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H2,16,17,18)
• InChIKey: PRMNQLMPSVOZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tris(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,4,6-triisopropylbenzenesulfonamide
• Synonyms: 2,4,6-Triisopropylbenzenesulfonamide; 2,4,6-三异丙基苯磺胺

Database IDs

• CAS Number: 105536-22-9
• MDL Number: MFCD00051975
• Beilstein Number: 2658523

CALCULATED PROPERTIES

• Acid pKa: 10.698606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3143015
• LogD (pH = 7.4): 4.3141108
• Log P: 4.314304
• Molar Refractivity: 80.7883 cm^3
• Polarizability: 31.9377 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%