3-[4-(ethanesulfonyl)phenyl]propanoic acid

• ChemBase ID: 243646
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C11H14O4S/c1-2-16(14,15)10-6-3-9(4-7-10)5-8-11(12)13/h3-4,6-7H,2,5,8H2,1H3,(H,12,13)
• InChIKey: LVUVKHXXUGCFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethanesulfonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(ethanesulfonyl)phenyl]propanoic acid
• Synonyms: 3-[4-(ethanesulfonyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD11103048
• PubChem SID: 164299556
• PubChem CID: 43140832

CALCULATED PROPERTIES

• Acid pKa: 3.4094157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67369896
• LogD (pH = 7.4): -1.995648
• Log P: 1.4048685
• Molar Refractivity: 60.6358 cm^3
• Polarizability: 24.225266 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%