(E)-N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine

• ChemBase ID: 71931
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(C/C(=N/O)/C)c1ccccc1
• Canonical SMILES: O/N=C(/CS(=O)(=O)c1ccccc1)\C
• InChI: InChI=1S/C9H11NO3S/c1-8(10-11)7-14(12,13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/b10-8+
• InChIKey: FGMYBKVSGPOVTM-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(benzenesulfonyl)propan-2-ylidene]hydroxylamine
• Synonyms: (2E)-1-(Phenylsulfonyl)acetone oxime

Database IDs

• PubChem SID: 162103797
• PubChem CID: 9615976

CALCULATED PROPERTIES

• Acid pKa: 7.6665244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0841259
• LogD (pH = 7.4): 0.9001627
• Log P: 1.0872107
• Molar Refractivity: 53.27 cm^3
• Polarizability: 21.437431 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT