(3S)-1-(benzenesulfonyl)-5-methylhex-1-en-3-amine hydrochloride

• ChemBase ID: 79906
• Molecular Formular: C13H20ClNO2S
• Molecular Mass: 289.8214
• Monoisotopic Mass: 289.09032757
• SMILES: N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(C)C.Cl
• Canonical SMILES: N[C@@H](CC(C)C)/C=C/S(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C13H19NO2S.ClH/c1-11(2)10-12(14)8-9-17(15,16)13-6-4-3-5-7-13;/h3-9,11-12H,10,14H2,1-2H3;1H/t12-;/m1./s1
• InChIKey: GCAPJUDUXIQZLD-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(benzenesulfonyl)-5-methylhex-1-en-3-amine hydrochloride
• IUPAC Traditional name: (3S)-1-(benzenesulfonyl)-5-methylhex-1-en-3-amine hydrochloride
• Synonyms: (1E,3S)-5-Methyl-1-(phenylsulphonyl)hex-1-en-3-amine hydrochloride; (1E,3S)-3-Amino-5-methyl-1-(phenylsulphonyl)hex-1-ene hydrochloride

Database IDs

• MDL Number: MFCD09998737
• PubChem SID: 162044669
• PubChem CID: 45024441

CALCULATED PROPERTIES

• Acid pKa: 19.339123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70054847
• LogD (pH = 7.4): 0.5807191
• Log P: 2.2155695
• Molar Refractivity: 70.7963 cm^3
• Polarizability: 28.640638 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant