3-[(3-fluorophenyl)methyl]-1-(4-methylbenzenesulfonyl)azetidine

• ChemBase ID: 284031
• Molecular Formular: C17H18FNO2S
• Molecular Mass: 319.3937232
• Monoisotopic Mass: 319.10422804
• SMILES: S(=O)(=O)(N1CC(C1)Cc1cc(F)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H18FNO2S/c1-13-5-7-17(8-6-13)22(20,21)19-11-15(12-19)9-14-3-2-4-16(18)10-14/h2-8,10,15H,9,11-12H2,1H3
• InChIKey: JRVJOAOOCVOURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]-1-(4-methylbenzenesulfonyl)azetidine
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]-1-(4-methylbenzenesulfonyl)azetidine
• Synonyms: 3-[(3-fluorophenyl)methyl]-1-[(4-methylbenzene)sulfonyl]azetidine

Database IDs

• MDL Number: MFCD22392264
• PubChem SID: 180669562
• PubChem CID: 56807134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6288831
• LogD (pH = 7.4): 3.6288831
• Log P: 3.6288831
• Molar Refractivity: 85.2757 cm^3
• Polarizability: 33.25725 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.991

Product Information

• Purity: 95%