3-(benzenesulfonyl)-2-(morpholin-4-yl)propanoic acid

• ChemBase ID: 256993
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(CC(N1CCOCC1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(N1CCOCC1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H17NO5S/c15-13(16)12(14-6-8-19-9-7-14)10-20(17,18)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: KGWZYBXPGDESGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-2-(morpholin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(benzenesulfonyl)-2-(morpholin-4-yl)propanoic acid
• Synonyms: 2-morpholin-4-yl-3-(phenylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD11099546
• PubChem SID: 164312903
• PubChem CID: 43810672

CALCULATED PROPERTIES

• Acid pKa: 2.2578247
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6288323
• LogD (pH = 7.4): -2.9448395
• Log P: -0.09371833
• Molar Refractivity: 72.4885 cm^3
• Polarizability: 29.436602 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.159

Product Information

• Purity: 95%