3-(methanesulfonylmethyl)aniline

• ChemBase ID: 265788
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(Cc1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-12(10,11)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
• InChIKey: GECSZAKQFLIPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 3-(methanesulfonylmethyl)aniline
• Synonyms: 3-(methanesulfonylmethyl)aniline

Database IDs

• MDL Number: MFCD12776627
• PubChem SID: 164321698
• PubChem CID: 21956339

CALCULATED PROPERTIES

• Acid pKa: 19.92355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26783174
• LogD (pH = 7.4): -0.25342223
• Log P: -0.25323537
• Molar Refractivity: 49.763 cm^3
• Polarizability: 19.329065 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.957

Product Information

• Purity: 95%