3-[4-(morpholine-4-sulfonyl)phenyl]propanoic acid

• ChemBase ID: 228533
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H17NO5S/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)
• InChIKey: OQDIPZLKZONRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(morpholine-4-sulfonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(morpholine-4-sulfonyl)phenyl]propanoic acid
• Synonyms: 3-[4-(Morpholine-4-sulfonyl)-phenyl]-propionic acid

Database IDs

• MDL Number: MFCD02708462
• PubChem SID: 164284443
• PubChem CID: 2322807

CALCULATED PROPERTIES

• Acid pKa: 3.2775753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3136692
• LogD (pH = 7.4): -2.5403092
• Log P: 0.89044523
• Molar Refractivity: 72.9924 cm^3
• Polarizability: 29.063118 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%