5-[(benzenesulfonyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116266
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: S(=O)(=O)(Cc1oc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(o1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H9N3O3S/c10-9-12-11-8(15-9)6-16(13,14)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: AASVJLPOWFIKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzenesulfonyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(benzenesulfonyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(phenylsulfonyl)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 106307-45-3
• MDL Number: MFCD11986744
• PubChem SID: 162100900
• PubChem CID: 13572975

CALCULATED PROPERTIES

• Acid pKa: 11.532469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.095475055
• LogD (pH = 7.4): -0.09550481
• Log P: -0.095474645
• Molar Refractivity: 58.8515 cm^3
• Polarizability: 22.25797 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.25

Product Information

• Purity: 95+%