3-(4-ethoxybenzenesulfonyl)propanoic acid

• ChemBase ID: 31244
• Molecular Formular: C11H14O5S
• Molecular Mass: 258.29086
• Monoisotopic Mass: 258.05619455
• SMILES: S(=O)(=O)(c1ccc(cc1)OCC)CCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C11H14O5S/c1-2-16-9-3-5-10(6-4-9)17(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: LLFSESGADXUJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxybenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxybenzenesulfonyl)propanoic acid
• Synonyms: 3-(4-Ethoxy-benzenesulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD06742796
• PubChem SID: 160994551
• PubChem CID: 4913394

CALCULATED PROPERTIES

• Acid pKa: 3.0588102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5288141
• LogD (pH = 7.4): -2.587304
• Log P: 0.8798763
• Molar Refractivity: 61.9744 cm^3
• Polarizability: 24.948393 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false