potassium 3-[4-(morpholine-4-sulfonyl)phenyl]propanoate

• ChemBase ID: 251319
• Molecular Formular: C13H16KNO5S
• Molecular Mass: 337.43314
• Monoisotopic Mass: 337.0386253
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CCc1ccc(cc1)S(=O)(=O)N1CCOCC1.[K+]
• InChI: InChI=1S/C13H17NO5S.K/c15-13(16)6-3-11-1-4-12(5-2-11)20(17,18)14-7-9-19-10-8-14;/h1-2,4-5H,3,6-10H2,(H,15,16);/q;+1/p-1
• InChIKey: BMJPFFCOIZBPQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-[4-(morpholine-4-sulfonyl)phenyl]propanoate
• IUPAC Traditional name: potassium 3-[4-(morpholine-4-sulfonyl)phenyl]propanoate
• Synonyms: potassium 3-[4-(morpholine-4-sulfonyl)phenyl]propanoate

Database IDs

• MDL Number: MFCD08270251
• PubChem SID: 164307229
• PubChem CID: 23673983

CALCULATED PROPERTIES

• Acid pKa: 3.2775753
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3136692
• LogD (pH = 7.4): -2.5403092
• Log P: 0.89044523
• Molar Refractivity: 83.8295 cm^3
• Polarizability: 28.94871 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -2.956

Product Information

• Purity: 95%