2-(3-methanesulfonylphenoxy)acetic acid

• ChemBase ID: 258415
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: S(=O)(=O)(c1cc(OCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)COc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H10O5S/c1-15(12,13)8-4-2-3-7(5-8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: WPGSAROSYQXAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methanesulfonylphenoxy)acetic acid
• IUPAC Traditional name: 3-methanesulfonylphenoxyacetic acid
• Synonyms: 2-(3-methanesulfonylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD12065103
• PubChem SID: 164314325
• PubChem CID: 23274137

CALCULATED PROPERTIES

• Acid pKa: 2.7239666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5723288
• LogD (pH = 7.4): -3.3656764
• Log P: 0.1338664
• Molar Refractivity: 52.6094 cm^3
• Polarizability: 21.303946 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%