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

• ChemBase ID: 49042
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(c1c(cc(N2CCOCC2)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCOCC1
• InChI: InChI=1S/C12H18N2O3S/c1-2-18(15,16)12-4-3-10(9-11(12)13)14-5-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3
• InChIKey: UTTLXRROTGARJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-5-(morpholin-4-yl)aniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-5-(morpholin-4-yl)aniline
• Synonyms: 2-(Ethylsulfonyl)-5-(4-morpholinyl)aniline

Database IDs

• MDL Number: MFCD13562265
• PubChem SID: 162053805
• PubChem CID: 53408802

CALCULATED PROPERTIES

• Acid pKa: 17.778257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38312277
• LogD (pH = 7.4): 0.3831684
• Log P: 0.383169
• Molar Refractivity: 72.9307 cm^3
• Polarizability: 27.788485 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false