3-methanesulfonyl-4-methylaniline

• ChemBase ID: 285552
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)C
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)C)C
• InChI: InChI=1S/C8H11NO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,9H2,1-2H3
• InChIKey: KGJPTUKXABCZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-4-methylaniline
• IUPAC Traditional name: 3-methanesulfonyl-4-methylaniline
• Synonyms: 3-methanesulfonyl-4-methylaniline

Database IDs

• MDL Number: MFCD16809481
• PubChem SID: 180671083
• PubChem CID: 22260316

CALCULATED PROPERTIES

• Molar Refractivity: 49.8032 cm^3
• Polarizability: 19.22127 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.702265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49670693
• LogD (pH = 7.4): 0.49803287
• Log P: 0.4980498

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%