(1S)-1-(4-methanesulfonylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 262600
• Molecular Formular: C9H14ClNO2S
• Molecular Mass: 235.73096
• Monoisotopic Mass: 235.04337737
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@@H](N)C)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(cc1)S(=O)(=O)C)N.Cl
• InChI: InChI=1S/C9H13NO2S.ClH/c1-7(10)8-3-5-9(6-4-8)13(2,11)12;/h3-7H,10H2,1-2H3;1H/t7-;/m0./s1
• InChIKey: JAECXGZNWPVNEU-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-methanesulfonylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-methanesulfonylphenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(4-methanesulfonylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12913202
• PubChem SID: 164318510
• PubChem CID: 45792110

CALCULATED PROPERTIES

• Acid pKa: 19.698029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5755148
• LogD (pH = 7.4): -1.3434564
• Log P: 0.3558978
• Molar Refractivity: 52.9538 cm^3
• Polarizability: 21.508726 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%