4-[4-(morpholine-4-sulfonyl)phenyl]-4-oxobutanoic acid

• ChemBase ID: 246679
• Molecular Formular: C14H17NO6S
• Molecular Mass: 327.35288
• Monoisotopic Mass: 327.07765827
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)CCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H17NO6S/c16-13(5-6-14(17)18)11-1-3-12(4-2-11)22(19,20)15-7-9-21-10-8-15/h1-4H,5-10H2,(H,17,18)
• InChIKey: JQMXVCXHRUYBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholine-4-sulfonyl)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(morpholine-4-sulfonyl)phenyl]-4-oxobutanoic acid
• Synonyms: 4-[4-(morpholine-4-sulfonyl)phenyl]-4-oxobutanoic acid

Database IDs

• PubChem SID: 164302589
• PubChem CID: 71758046

CALCULATED PROPERTIES

• Acid pKa: 3.0623436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2147968
• LogD (pH = 7.4): -3.2760682
• Log P: 0.19063853
• Molar Refractivity: 78.3799 cm^3
• Polarizability: 31.009264 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.531

Product Information

• Purity: 95%