2-(4-methanesulfonylphenyl)ethan-1-amine

• ChemBase ID: 280271
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)CCN)C
• Canonical SMILES: NCCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
• InChIKey: XFXSJOHJDZJFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)ethanamine
• Synonyms: 2-(4-methanesulfonylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449042
• PubChem SID: 180665802
• PubChem CID: 2760957

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.712517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.736671
• LogD (pH = 7.4): -1.6468807
• Log P: 0.227984
• Molar Refractivity: 53.29 cm^3
• Polarizability: 21.435871 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -0.208

Product Information

• Purity: 95%; 98%