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

• ChemBase ID: 51826
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(Oc1cc(CCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CCc1cccc(c1)OS(=O)(=O)C
• InChI: InChI=1S/C10H12O5S/c1-16(13,14)15-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• InChIKey: MEKNOMNMKJBSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16710304
• PubChem SID: 162056589
• PubChem CID: 51072050

CALCULATED PROPERTIES

• Acid pKa: 3.5313978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80360687
• LogD (pH = 7.4): -2.2079062
• Log P: 1.1578625
• Molar Refractivity: 56.7 cm^3
• Polarizability: 23.148376 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%