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

• ChemBase ID: 265122
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@@H](N)C)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)S(=O)(=O)C)N
• InChI: InChI=1S/C9H13NO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,10H2,1-2H3/t7-/m0/s1
• InChIKey: XJAMLZUKCSRXAF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06761968
• PubChem SID: 164321032
• PubChem CID: 6931007

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

• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%