(1S)-1-[4-(dodecane-1-sulfonyl)phenyl]-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806885
• Molecular Formular: C20H32F3NO2S
• Molecular Mass: 407.5337896
• Monoisotopic Mass: 407.21058493
• SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)S(=O)(=O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)c1ccc(cc1)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C20H32F3NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-27(25,26)18-14-12-17(13-15-18)19(24)20(21,22)23/h12-15,19H,2-11,16,24H2,1H3/t19-/m0/s1
• InChIKey: KOCUDOLQCXLMMX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(dodecane-1-sulfonyl)phenyl]-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(dodecane-1-sulfonyl)phenyl]-2,2,2-trifluoroethanamine
• Synonyms: (S)-1-[4-(DODECANE-1-SULFONYL)-PHENYL]-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.960998
• LogD (pH = 7.4): 5.986489
• Log P: 5.9868236
• Molar Refractivity: 104.2539 cm^3
• Polarizability: 40.920975 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%