3-(3-methanesulfonylphenyl)propanoic acid

• ChemBase ID: 814432
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: C(=O)(CCc1cc(ccc1)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C10H12O4S/c1-15(13,14)9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• InChIKey: HTVBVTFXPDKJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methanesulfonylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-methanesulfonylphenyl)propanoic acid
• Synonyms: 3-(3-(methylsulfonyl)phenyl)propanoic acid

Database IDs

• CAS Number: 933728-65-5

CALCULATED PROPERTIES

• Acid pKa: 3.4938984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1016687
• LogD (pH = 7.4): -2.4813273
• Log P: 0.89587134
• Molar Refractivity: 55.9702 cm^3
• Polarizability: 22.396025 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%