2-(3-methanesulfonylphenyl)ethan-1-amine

• ChemBase ID: 814409
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: C(Cc1cc(ccc1)S(=O)(=O)C)N
• Canonical SMILES: NCCc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
• InChIKey: OIWYCAKEVPDNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methanesulfonylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methanesulfonylphenyl)ethanamine
• Synonyms: 2-(3-(methylsulfonyl)phenyl)ethanamine

Database IDs

• CAS Number: 933696-63-0

CALCULATED PROPERTIES

• Acid pKa: 19.69831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7407694
• LogD (pH = 7.4): -1.6734022
• Log P: 0.227984
• Molar Refractivity: 53.29 cm^3
• Polarizability: 21.43581 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%