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

• ChemBase ID: 294983
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: CCCc1cc(cc(c1S(=O)(=O)n1ccnc1)CCC)C(C)C
• Canonical SMILES: CCCc1cc(cc(c1S(=O)(=O)n1cncc1)CCC)C(C)C
• InChI: InChI=1S/C18H26N2O2S/c1-5-7-15-11-17(14(3)4)12-16(8-6-2)18(15)23(21,22)20-10-9-19-13-20/h9-14H,5-8H2,1-4H3
• InChIKey: SZETUKHCOBIWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)-2,6-dipropylbenzenesulfonyl]-1H-imidazole
• IUPAC Traditional name: 1-(4-isopropyl-2,6-dipropylbenzenesulfonyl)imidazole
• Synonyms: 1-(2,4,6-Triisopropylbenzenesulfonyl)imidazole

Database IDs

• CAS Number: 50257-40-4
• EC Number: 256-509-5
• MDL Number: MFCD00005283
• PubChem SID: 180680514
• PubChem CID: 73994965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.820912
• LogD (pH = 7.4): 4.8341036
• Log P: 4.834276
• Molar Refractivity: 94.7103 cm^3
• Polarizability: 37.199383 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%