N-[1-(4-methylbenzenesulfonyl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 252803
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: S(=O)(=O)(N1CC/C(=N\O)/CC1)c1ccc(cc1)C
• Canonical SMILES: O/N=C/1\CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H16N2O3S/c1-10-2-4-12(5-3-10)18(16,17)14-8-6-11(13-15)7-9-14/h2-5,15H,6-9H2,1H3
• InChIKey: XNYUJPALTFDUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methylbenzenesulfonyl)piperidin-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(4-methylbenzenesulfonyl)piperidin-4-ylidene]hydroxylamine
• Synonyms: 1-[(4-methylphenyl)sulfonyl]piperidin-4-one oxime

Database IDs

• MDL Number: MFCD08691150
• PubChem SID: 164308713
• PubChem CID: 16227434

CALCULATED PROPERTIES

• Acid pKa: 10.069763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5324816
• LogD (pH = 7.4): 1.5315691
• Log P: 1.5324932
• Molar Refractivity: 69.3476 cm^3
• Polarizability: 27.296558 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%