N-[1-(propane-1-sulfonyl)piperidin-4-ylidene]hydroxylamine

• ChemBase ID: 257320
• Molecular Formular: C8H16N2O3S
• Molecular Mass: 220.28924
• Monoisotopic Mass: 220.08816338
• SMILES: S(=O)(=O)(N1CCC(=NO)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(=NO)CC1
• InChI: InChI=1S/C8H16N2O3S/c1-2-7-14(12,13)10-5-3-8(9-11)4-6-10/h11H,2-7H2,1H3
• InChIKey: RULRTLVESISKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09941208
• PubChem SID: 164313230
• PubChem CID: 24702075

CALCULATED PROPERTIES

• Acid pKa: 10.467328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06393948
• LogD (pH = 7.4): -0.06430491
• Log P: -0.063934706
• Molar Refractivity: 53.5538 cm^3
• Polarizability: 21.550705 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.833

Product Information

• Purity: 95%