2-methanesulfonyl-3-phenylpropanoic acid

• ChemBase ID: 279163
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(C(C(=O)O)Cc1ccccc1)C
• Canonical SMILES: OC(=O)C(S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C10H12O4S/c1-15(13,14)9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)
• InChIKey: JGGPWKJQGSGQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-3-phenylpropanoic acid
• IUPAC Traditional name: 2-methanesulfonyl-3-phenylpropanoic acid
• Synonyms: 2-methanesulfonyl-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12152793
• PubChem SID: 164335073
• PubChem CID: 19785118

CALCULATED PROPERTIES

• Acid pKa: 3.6261454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0114597
• LogD (pH = 7.4): -2.4750662
• Log P: 0.8586698
• Molar Refractivity: 55.4815 cm^3
• Polarizability: 22.43348 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%