(E)-N-{1-[4-(cyclopentanesulfonyl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 256027
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: S(=O)(=O)(c1ccc(/C(=N/O)/C)cc1)C1CCCC1
• Canonical SMILES: O/N=C(/c1ccc(cc1)S(=O)(=O)C1CCCC1)\C
• InChI: InChI=1S/C13H17NO3S/c1-10(14-15)11-6-8-13(9-7-11)18(16,17)12-4-2-3-5-12/h6-9,12,15H,2-5H2,1H3/b14-10+
• InChIKey: IXGCXXNUEKKSIG-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[4-(cyclopentanesulfonyl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[4-(cyclopentanesulfonyl)phenyl]ethylidene}hydroxylamine
• Synonyms: (1E)-1-[4-(cyclopentylsulfonyl)phenyl]ethanone oxime

Database IDs

• MDL Number: MFCD10686723
• PubChem SID: 164311937
• PubChem CID: 42956275

CALCULATED PROPERTIES

• Acid pKa: 7.363184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0337944
• LogD (pH = 7.4): 1.7219145
• Log P: 2.039762
• Molar Refractivity: 70.5333 cm^3
• Polarizability: 28.042986 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%