(2-methanesulfonyl-4-methylphenyl)methanamine

• ChemBase ID: 236139
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)CN)C
• Canonical SMILES: NCc1ccc(cc1S(=O)(=O)C)C
• InChI: InChI=1S/C9H13NO2S/c1-7-3-4-8(6-10)9(5-7)13(2,11)12/h3-5H,6,10H2,1-2H3
• InChIKey: LAKIXSGJZYHTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonyl-4-methylphenyl)methanamine
• IUPAC Traditional name: (2-methanesulfonyl-4-methylphenyl)methanamine
• Synonyms: (2-methanesulfonyl-4-methylphenyl)methanamine

Database IDs

• MDL Number: MFCD22741175
• PubChem SID: 164292049
• PubChem CID: 58894063

CALCULATED PROPERTIES

• Acid pKa: 19.676014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1095867
• LogD (pH = 7.4): -0.443489
• Log P: 0.4527442
• Molar Refractivity: 53.5762 cm^3
• Polarizability: 21.433187 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%