2-[methyl(morpholine-4-sulfonyl)amino]ethan-1-ol

• ChemBase ID: 272254
• Molecular Formular: C7H16N2O4S
• Molecular Mass: 224.27794
• Monoisotopic Mass: 224.083078
• SMILES: S(=O)(=O)(N1CCOCC1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C7H16N2O4S/c1-8(2-5-10)14(11,12)9-3-6-13-7-4-9/h10H,2-7H2,1H3
• InChIKey: WHEAVPBWROHQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(morpholine-4-sulfonyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(morpholine-4-sulfonyl)amino]ethanol
• Synonyms: 2-[methyl(morpholine-4-sulfonyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD12772549
• PubChem SID: 164328164
• PubChem CID: 50988969

CALCULATED PROPERTIES

• Acid pKa: 15.541237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.005203
• LogD (pH = 7.4): -2.005202
• Log P: -2.005202
• Molar Refractivity: 51.7952 cm^3
• Polarizability: 21.183123 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%