2-(4-methanesulfonylphenyl)propanoic acid

• ChemBase ID: 270397
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1ccc(C(C(=O)O)C)cc1)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C10H12O4S/c1-7(10(11)12)8-3-5-9(6-4-8)15(2,13)14/h3-7H,1-2H3,(H,11,12)
• InChIKey: STBCWDXXDFGWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)propanoic acid
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)propanoic acid
• Synonyms: 2-(4-methanesulfonylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD14602272
• PubChem SID: 164326307
• PubChem CID: 61238468

CALCULATED PROPERTIES

• Acid pKa: 3.3665395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1252459
• LogD (pH = 7.4): -2.416844
• Log P: 0.9942889
• Molar Refractivity: 55.9437 cm^3
• Polarizability: 22.394289 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%