N-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}methanesulfonamide

• ChemBase ID: 257377
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(Nc1ccc(/C(=N/O)/C)cc1)C
• Canonical SMILES: O/N=C(/c1ccc(cc1)NS(=O)(=O)C)\C
• InChI: InChI=1S/C9H12N2O3S/c1-7(10-12)8-3-5-9(6-4-8)11-15(2,13)14/h3-6,11-12H,1-2H3/b10-7+
• InChIKey: KMCJFKOUJJEHMP-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}methanesulfonamide
• Synonyms: N-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}methanesulfonamide

Database IDs

• MDL Number: MFCD09938271
• PubChem SID: 164313287
• PubChem CID: 24699366

CALCULATED PROPERTIES

• Acid pKa: 8.610527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.087051
• LogD (pH = 7.4): -0.11170123
• Log P: -0.086487696
• Molar Refractivity: 56.9657 cm^3
• Polarizability: 22.607723 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%