4-[(1E)-1-(hydroxyimino)ethyl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 231782
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(c1ccc(/C(=N/O)/C)cc1)N(C)C
• Canonical SMILES: O/N=C(/c1ccc(cc1)S(=O)(=O)N(C)C)\C
• InChI: InChI=1S/C10H14N2O3S/c1-8(11-13)9-4-6-10(7-5-9)16(14,15)12(2)3/h4-7,13H,1-3H3/b11-8+
• InChIKey: DZZBFGKTHVZPBT-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-(hydroxyimino)ethyl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1E)-1-(hydroxyimino)ethyl]-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-(1-Hydroxyimino-ethyl)-N,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03988540
• PubChem SID: 164287692
• PubChem CID: 5942776

CALCULATED PROPERTIES

• Acid pKa: 7.5226502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5896124
• LogD (pH = 7.4): 0.3511088
• Log P: 0.593756
• Molar Refractivity: 62.2338 cm^3
• Polarizability: 24.408363 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%