(2R)-4-methanesulfonyl-1-phenylbut-3-en-2-amine hydrochloride

• ChemBase ID: 79916
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: N[C@@H](/C=C/S(=O)(=O)C)Cc1ccccc1.Cl
• Canonical SMILES: N[C@H](Cc1ccccc1)/C=C/S(=O)(=O)C.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c1-15(13,14)8-7-11(12)9-10-5-3-2-4-6-10;/h2-8,11H,9,12H2,1H3;1H/t11-;/m0./s1
• InChIKey: UJCKXQIBITWDIW-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-methanesulfonyl-1-phenylbut-3-en-2-amine hydrochloride
• IUPAC Traditional name: (2R)-4-methanesulfonyl-1-phenylbut-3-en-2-amine hydrochloride
• Synonyms: (2S,3E)-4-(Methylsulphonyl)-1-phenylbut-3-en-2-amine hydrochloride; (1E,3S)-3-Amino-1-(methylsulphonyl)-4-phenylbut-1-ene hydrochloride

Database IDs

• MDL Number: MFCD09998738
• PubChem SID: 162044679
• PubChem CID: 71299282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2756305
• LogD (pH = 7.4): -0.7463502
• Log P: 0.50325954
• Molar Refractivity: 62.2131 cm^3
• Polarizability: 24.91436 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant