4-methanesulfonylmorpholine-3-carboxylic acid

• ChemBase ID: 62710
• Molecular Formular: C6H11NO5S
• Molecular Mass: 209.22024
• Monoisotopic Mass: 209.03579346
• SMILES: S(=O)(=O)(N1C(C(=O)O)COCC1)C
• Canonical SMILES: OC(=O)C1COCCN1S(=O)(=O)C
• InChI: InChI=1S/C6H11NO5S/c1-13(10,11)7-2-3-12-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: HVEKNNWGSVDNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylmorpholine-3-carboxylic acid
• IUPAC Traditional name: 4-methanesulfonylmorpholine-3-carboxylic acid
• Synonyms: 4-Methanesulfonyl-morpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19691569
• PubChem SID: 162028449
• PubChem CID: 65546776

CALCULATED PROPERTIES

• Acid pKa: 3.100031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.987061
• LogD (pH = 7.4): -5.0779
• Log P: -1.6164583
• Molar Refractivity: 42.7647 cm^3
• Polarizability: 17.856932 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false