2-(methanesulfonylmethyl)aniline

• ChemBase ID: 265719
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(Cc1c(N)cccc1)C
• Canonical SMILES: Nc1ccccc1CS(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-12(10,11)6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3
• InChIKey: FYOZRCYKUKGDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 2-(methanesulfonylmethyl)aniline
• Synonyms: 2-(methanesulfonylmethyl)aniline

Database IDs

• MDL Number: MFCD12823721
• PubChem SID: 164321629
• PubChem CID: 21643151

CALCULATED PROPERTIES

• Acid pKa: 19.231956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25648713
• LogD (pH = 7.4): -0.25327647
• Log P: -0.25323537
• Molar Refractivity: 49.763 cm^3
• Polarizability: 19.329313 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.007

Product Information

• Purity: 95%