N-[(3-phenoxythiophen-2-yl)methylidene]hydroxylamine

• ChemBase ID: 82877
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: s1c(c(cc1)Oc1ccccc1)/C=N/O
• Canonical SMILES: O/N=C/c1sccc1Oc1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-12-8-11-10(6-7-15-11)14-9-4-2-1-3-5-9/h1-8,13H
• InChIKey: ILHMQLOQEDQAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenoxythiophen-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3-phenoxythiophen-2-yl)methylidene]hydroxylamine
• Synonyms: 3-phenoxythiophene-2-carboxaldehyde oxime

Database IDs

• CAS Number: 175203-75-5
• MDL Number: MFCD00179477
• PubChem SID: 162069996
• PubChem CID: 9582251

CALCULATED PROPERTIES

• Acid pKa: 8.064626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.10721
• LogD (pH = 7.4): 3.0236921
• Log P: 3.1083965
• Molar Refractivity: 59.5944 cm^3
• Polarizability: 22.569218 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true