2-(4-fluorobenzenesulfonyl)-2-phenylethan-1-amine

• ChemBase ID: 31935
• Molecular Formular: C14H14FNO2S
• Molecular Mass: 279.3298632
• Monoisotopic Mass: 279.07292791
• SMILES: S(=O)(=O)(C(c1ccccc1)CN)c1ccc(cc1)F
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C14H14FNO2S/c15-12-6-8-13(9-7-12)19(17,18)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2
• InChIKey: LDSOYUMEFGOXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)-2-phenylethanamine
• Synonyms: 2-(4-Fluoro-benzenesulfonyl)-2-phenyl-ethylamine

Database IDs

• MDL Number: MFCD08165833
• PubChem SID: 160995242
• PubChem CID: 16642169

CALCULATED PROPERTIES

• Acid pKa: 17.115261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058478
• LogD (pH = 7.4): 1.6340222
• Log P: 2.2478912
• Molar Refractivity: 72.1378 cm^3
• Polarizability: 28.923193 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false