3-(4-methanesulfonylphenoxy)propanoic acid

• ChemBase ID: 265661
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCC(=O)O)C
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H12O5S/c1-16(13,14)9-4-2-8(3-5-9)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: CRWDFILKKMNMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-methanesulfonylphenoxy)propanoic acid
• Synonyms: 3-(4-methanesulfonylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD12066109
• PubChem SID: 164321571
• PubChem CID: 43806771

CALCULATED PROPERTIES

• Acid pKa: 3.0455413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0500176
• LogD (pH = 7.4): -3.0980508
• Log P: 0.37087914
• Molar Refractivity: 57.3088 cm^3
• Polarizability: 23.124638 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%