5-[2-(4-fluorophenyl)ethanesulfonyl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 69215
• Molecular Formular: C15H13FN4O2S
• Molecular Mass: 332.3527232
• Monoisotopic Mass: 332.0743249
• SMILES: n1(nnnc1S(=O)(=O)CCc1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCS(=O)(=O)c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H13FN4O2S/c16-13-8-6-12(7-9-13)10-11-23(21,22)15-17-18-19-20(15)14-4-2-1-3-5-14/h1-9H,10-11H2
• InChIKey: IDDVKAPYSSGYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-fluorophenyl)ethanesulfonyl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)ethanesulfonyl]-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-Fluorophenethylsulfonyl)-1-phenyl-1H-tetrazole

Database IDs

• CAS Number: 1370411-43-0
• MDL Number: MFCD18782886
• PubChem SID: 162103488
• PubChem CID: 56965739

CALCULATED PROPERTIES

• Acid pKa: 19.703499
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.843254
• LogD (pH = 7.4): 2.843254
• Log P: 2.843254
• Molar Refractivity: 85.9708 cm^3
• Polarizability: 32.79862 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%