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

• ChemBase ID: 814411
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: C(Cc1c(cccc1)S(=O)(=O)C)N
• Canonical SMILES: NCCc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-13(11,12)9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3
• InChIKey: KZCCTNYYIOIHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933705-18-1

CALCULATED PROPERTIES

• Acid pKa: 19.702179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7215638
• LogD (pH = 7.4): -1.5596608
• Log P: 0.227984
• Molar Refractivity: 53.29 cm^3
• Polarizability: 21.43728 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%