3-[5-(4-methanesulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid

• ChemBase ID: 269103
• Molecular Formular: C13H13NO5S
• Molecular Mass: 295.31102
• Monoisotopic Mass: 295.05144352
• SMILES: S(=O)(=O)(c1ccc(c2oc(nc2)CCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H13NO5S/c1-20(17,18)10-4-2-9(3-5-10)11-8-14-12(19-11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: RYLHBCGFCSGYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methanesulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methanesulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
• Synonyms: 3-[5-(4-methanesulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD09803195
• PubChem SID: 164325013
• PubChem CID: 20114686

CALCULATED PROPERTIES

• Acid pKa: 4.1499925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0956583
• LogD (pH = 7.4): -2.7963407
• Log P: 0.2705997
• Molar Refractivity: 71.1187 cm^3
• Polarizability: 29.32383 Å^3
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.068

Product Information

• Purity: 95%