2-[4-(methanesulfonyloxy)phenyl]acetic acid

• ChemBase ID: 51825
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: S(=O)(=O)(Oc1ccc(CC(=O)O)cc1)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OS(=O)(=O)C
• InChI: InChI=1S/C9H10O5S/c1-15(12,13)14-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: QTOQTPBCDMNMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methanesulfonyloxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(methanesulfonyloxy)phenyl]acetic acid
• Synonyms: 2-[4-(Methanesulfonyloxy)phenyl]acetic acid; 1-(Carboxymethyl)-4-[(methylsulphonyl)oxy]benzene; 4-[(Methylsulphonyl)oxy]phenylacetic acid

Database IDs

• CAS Number: 64369-79-5
• MDL Number: MFCD09800580
• PubChem SID: 162056588
• PubChem CID: 28875463

CALCULATED PROPERTIES

• Acid pKa: 3.3265295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4443561
• LogD (pH = 7.4): -2.7070515
• Log P: 0.7132939
• Molar Refractivity: 52.099 cm^3
• Polarizability: 21.326092 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%