3-(1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 241642
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: S(=O)(=O)(c1cc(c2nnco2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)c1nnco1
• InChI: InChI=1S/C8H7N3O3S/c9-15(12,13)7-3-1-2-6(4-7)8-11-10-5-14-8/h1-5H,(H2,9,12,13)
• InChIKey: ZWMNRAIEPUYSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(1,3,4-oxadiazol-2-yl)benzenesulfonamide
• Synonyms: 3-(1,3,4-oxadiazol-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11650748
• PubChem SID: 164297552
• PubChem CID: 43363704

CALCULATED PROPERTIES

• Acid pKa: 9.92822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41452783
• LogD (pH = 7.4): -0.41565177
• Log P: -0.41451344
• Molar Refractivity: 64.2431 cm^3
• Polarizability: 21.07901 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.87

Product Information

• Purity: 95%