4-[2-(morpholin-4-yl)ethanesulfonyl]aniline

• ChemBase ID: 275417
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(CCN1CCOCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)CCN1CCOCC1
• InChI: InChI=1S/C12H18N2O3S/c13-11-1-3-12(4-2-11)18(15,16)10-7-14-5-8-17-9-6-14/h1-4H,5-10,13H2
• InChIKey: FBIYBTMCZDCXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)ethanesulfonyl]aniline
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)ethanesulfonyl]aniline
• Synonyms: 4-{[2-(morpholin-4-yl)ethane]sulfonyl}aniline

Database IDs

• MDL Number: MFCD13471723
• PubChem SID: 164331327
• PubChem CID: 54593671

CALCULATED PROPERTIES

• Acid pKa: 19.269217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.109825656
• LogD (pH = 7.4): -0.06365971
• Log P: -0.063038304
• Molar Refractivity: 71.359 cm^3
• Polarizability: 28.162954 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.452

Product Information

• Purity: 95%