2-(4-methanesulfonylphenyl)morpholine

• ChemBase ID: 244166
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: S(=O)(=O)(c1ccc(C2OCCNC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)C1OCCNC1
• InChI: InChI=1S/C11H15NO3S/c1-16(13,14)10-4-2-9(3-5-10)11-8-12-6-7-15-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: XTWWKBPFMXUQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)morpholine
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)morpholine
• Synonyms: 2-(4-methanesulfonylphenyl)morpholine

Database IDs

• MDL Number: MFCD11646212
• PubChem SID: 164300076
• PubChem CID: 43350799

CALCULATED PROPERTIES

• Acid pKa: 19.697803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0396538
• LogD (pH = 7.4): -0.32986698
• Log P: 0.21316981
• Molar Refractivity: 62.0543 cm^3
• Polarizability: 25.16802 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.491

Product Information

• Purity: 95%