[3-(methanesulfonylmethyl)phenyl]methanamine

• ChemBase ID: 264927
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(Cc1cc(CN)ccc1)C
• Canonical SMILES: NCc1cccc(c1)CS(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-13(11,12)7-9-4-2-3-8(5-9)6-10/h2-5H,6-7,10H2,1H3
• InChIKey: IGZNDNGPEIYQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methanesulfonylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(methanesulfonylmethyl)phenyl]methanamine
• Synonyms: [3-(methanesulfonylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD16039993
• PubChem SID: 164320837
• PubChem CID: 47002325

CALCULATED PROPERTIES

• Acid pKa: 19.210655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2212977
• LogD (pH = 7.4): -1.9604477
• Log P: -0.29854098
• Molar Refractivity: 53.536 cm^3
• Polarizability: 21.54313 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.778

Product Information

• Purity: 95%