(2-methanesulfonylphenyl)methanamine

• ChemBase ID: 806390
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: NCc1c(cccc1)S(=O)(=O)C
• Canonical SMILES: NCc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3
• InChIKey: NKOMETMTMXTMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonylphenyl)methanamine
• IUPAC Traditional name: (2-methanesulfonylphenyl)methanamine
• Synonyms: 2-(METHYLSULFONYL)BENZYLAMINE

Database IDs

• CAS Number: 410545-65-2

CALCULATED PROPERTIES

• Acid pKa: 19.6757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5978138
• LogD (pH = 7.4): -0.9244686
• Log P: -0.060677204
• Molar Refractivity: 48.535 cm^3
• Polarizability: 19.670313 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%