1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-imidazole

• ChemBase ID: 104749
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n1ccnc1
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)n1cncc1)C(C)C)C(C)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-8-7-19-11-20/h7-14H,1-6H3
• InChIKey: AGGRGODMKWLSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-imidazole
• IUPAC Traditional name: 1-(2,4,6-triisopropylbenzenesulfonyl)imidazole
• Synonyms: 1-((2,4,6-Triisopropylphenyl)sulfonyl)-1H-imidazole; 1-(2,4,6-triisopropylphenylsulfonyl)imidazole; 1-(2,4,6-TRIISOPROPYL-BENZENESULFONYL)IMIDAZOLE; TPSI; 1-(2,4,6-Triisopropylphenylsulfonyl)imidazole; 1-(2,4,6-Triisopropylbenzenesulfonyl)imidazole; 2,4,6-三异丙基苯磺酸基咪唑; 1-(2,4,6-三异丙基苯基磺酰)咪唑

Database IDs

• CAS Number: 50257-40-4
• EC Number: 256-509-5
• MDL Number: MFCD00005283
• Beilstein Number: 962743
• PubChem SID: 162093095; 24854658
• PubChem CID: 521274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.505813
• LogD (pH = 7.4): 4.519005
• Log P: 4.5191774
• Molar Refractivity: 94.6055 cm^3
• Polarizability: 37.198147 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C18H26N2O2S

DETAILS

Sigma Aldrich - 244236

Application
Coupling or condensing agent in oligonucleotide synthesis.
Packaging
5 g in glass bottle