5-[4-(ethanesulfonyl)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116387
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: o1c(nnc1N)c1ccc(S(=O)(=O)CC)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C10H11N3O3S/c1-2-17(14,15)8-5-3-7(4-6-8)9-12-13-10(11)16-9/h3-6H,2H2,1H3,(H2,11,13)
• InChIKey: BCMIXGGLRCZSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631721
• PubChem SID: 162101682
• PubChem CID: 45496451

CALCULATED PROPERTIES

• Acid pKa: 12.816541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1840854
• LogD (pH = 7.4): 0.18408398
• Log P: 0.18408555
• Molar Refractivity: 74.9281 cm^3
• Polarizability: 24.731426 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.935

Product Information

• Purity: 95+%