4-(ethanesulfonyl)-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase ID: 336248
• Molecular Formular: C13H18FNO3S
• Molecular Mass: 287.3503232
• Monoisotopic Mass: 287.09914266
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1cc(F)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C13H18FNO3S/c1-2-19(16,17)15-6-7-18-13(10-15)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
• InChIKey: BYIBCUSIVLWBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC Traditional name: 4-(ethanesulfonyl)-2-[(3-fluorophenyl)methyl]morpholine
• Synonyms: 4-(ethylsulfonyl)-2-(3-fluorobenzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4182026
• LogD (pH = 7.4): 1.4182026
• Log P: 1.4182026
• Molar Refractivity: 71.0614 cm^3
• Polarizability: 28.222681 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.62
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2