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

• ChemBase ID: 252918
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CC/C(=N/O)/CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CC/C(=N/O)/CC1
• InChI: InChI=1S/C12H16N2O4S/c1-18-11-2-4-12(5-3-11)19(16,17)14-8-6-10(13-15)7-9-14/h2-5,15H,6-9H2,1H3
• InChIKey: FSHVOZWOIMWXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691232
• PubChem SID: 164308828
• PubChem CID: 16227507

CALCULATED PROPERTIES

• Acid pKa: 9.909083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8613837
• LogD (pH = 7.4): 0.8600634
• Log P: 0.86140054
• Molar Refractivity: 70.7696 cm^3
• Polarizability: 28.083971 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%