(4-methanesulfonyl-3-methylphenyl)methanamine

• ChemBase ID: 238004
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1c(cc(cc1)CN)C)C
• Canonical SMILES: NCc1ccc(c(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-7-5-8(6-10)3-4-9(7)13(2,11)12/h3-5H,6,10H2,1-2H3
• InChIKey: XFGZTRLOUKGEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonyl-3-methylphenyl)methanamine
• IUPAC Traditional name: (4-methanesulfonyl-3-methylphenyl)methanamine
• Synonyms: (4-methanesulfonyl-3-methylphenyl)methanamine

Database IDs

• MDL Number: MFCD20721171
• PubChem SID: 164293914
• PubChem CID: 17966961

CALCULATED PROPERTIES

• Acid pKa: 19.708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4349468
• LogD (pH = 7.4): -1.0792427
• Log P: 0.4527442
• Molar Refractivity: 53.5762 cm^3
• Polarizability: 21.43423 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%