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

• ChemBase ID: 75090
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: O(c1ccc(cc1)CCC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)OS(=O)(=O)C
• InChI: InChI=1S/C10H12O5S/c1-16(13,14)15-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
• InChIKey: JIVAIPRDORXNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03411191
• PubChem SID: 162040008
• PubChem CID: 2773890

CALCULATED PROPERTIES

• Acid pKa: 3.3267965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9995333
• LogD (pH = 7.4): -2.2624235
• Log P: 1.1578625
• Molar Refractivity: 56.7 cm^3
• Polarizability: 23.148348 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true