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

• ChemBase ID: 157966
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)n1cc(nc1)[N+](=O)[O-])C(C)C
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)n1cnc(c1)[N+](=O)[O-])C(C)C)C(C)C)C
• InChI: InChI=1S/C18H25N3O4S/c1-11(2)14-7-15(12(3)4)18(16(8-14)13(5)6)26(24,25)20-9-17(19-10-20)21(22)23/h7-13H,1-6H3
• InChIKey: ZYQZZMOLYGORFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-imidazole
• IUPAC Traditional name: 4-nitro-1-(2,4,6-triisopropylbenzenesulfonyl)imidazole
• Synonyms: TPSNI; 1-(2,4,6-Triisopropylbenzenesulfonyl)-4-nitroimidazole; 1-(2,4,6-三异丙基苯磺酰基)-4-硝基咪唑

Database IDs

• CAS Number: 63734-76-9
• MDL Number: MFCD00043165
• Beilstein Number: 583013
• PubChem SID: 24889603; 162252102
• PubChem CID: 3884508

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.053619
• LogD (pH = 7.4): 5.053619
• Log P: 5.053619
• Molar Refractivity: 102.2437 cm^3
• Polarizability: 39.114765 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-159 °C (sealed tube)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C18H25N3O4S

DETAILS

Sigma Aldrich - 92080

Other Notes
Condensing reagent for oligonucleotide synthesis1,2,3