5-(3-methanesulfonylphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118147
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: o1c(nnc1N)c1cc(S(=O)(=O)C)ccc1
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H9N3O3S/c1-16(13,14)7-4-2-3-6(5-7)8-11-12-9(10)15-8/h2-5H,1H3,(H2,10,12)
• InChIKey: UUYSHEKWLUMFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methanesulfonylphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-methanesulfonylphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[3-(methylsulfonyl)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1016764-70-7
• MDL Number: MFCD09804361
• PubChem SID: 162098102
• PubChem CID: 18070127

CALCULATED PROPERTIES

• Acid pKa: 12.865865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32491177
• LogD (pH = 7.4): -0.32491302
• Log P: -0.32491162
• Molar Refractivity: 70.2625 cm^3
• Polarizability: 22.902378 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.459

Product Information

• Purity: 95+%