2-methanesulfonyl-5-(morpholin-4-yl)aniline

• ChemBase ID: 22125
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: c1(ccc(cc1N)N1CCOCC1)S(=O)(=O)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C11H16N2O3S/c1-17(14,15)11-3-2-9(8-10(11)12)13-4-6-16-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: XILNKFRGKRUSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(morpholin-4-yl)aniline
• IUPAC Traditional name: 2-methanesulfonyl-5-(morpholin-4-yl)aniline
• Synonyms: 2-(Methylsulphonyl)-5-morpholin-4-ylaniline; 2-Methylsulfonyl-5-(morpholin-4-yl)aniline

Database IDs

• MDL Number: MFCD09027720
• PubChem SID: 160985432
• PubChem CID: 26597763

CALCULATED PROPERTIES

• Acid pKa: 17.799522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12587258
• LogD (pH = 7.4): -0.12582874
• Log P: -0.12582819
• Molar Refractivity: 68.2651 cm^3
• Polarizability: 25.955954 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false