IUPAC Name: 2-(4-methylsulfonylphenyl)acetic acid
Molecular Formula: C₉H₁₀O₄S
Molecular Weight: 214.24 g/mol
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)CC(=O)O
InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Mol File: 90536-66-6.mol
Product Categories: C9; Carbonyl Compounds; Carboxylic Acids
Water Solubility: slight
XLogP3: 1.3
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Exact Mass: 214.029979
MonoIsotopic Mass: 214.029979
Topological Polar Surface Area: 71.4
Heavy Atom Count: 14
Complexity: 293
Index of Refraction: 1.557
Molar Refractivity: 51.1 cm³
Molar Volume: 158.6 cm³
Polarizability: 20.25×10^-24 cm³
Surface Tension: 50.9 dyne/cm
Density: 1.35 g/cm³
Flash Point: 221.7 °C
Enthalpy of Vaporization: 73.83 kJ/mol
Boiling Point: 443 °C at 760 mmHg
Melting Point: 136-140 °C(lit.)
Vapour Pressure of 4-Methylsulphonylphenylacetic acid (CAS NO.90536-66-6): 1.26E-08 mmHg at 25 °C

Hazard Codes: Xi
Risk Statements: 36 
R36: Irritating to eyes.
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
Hazard Note of 4-Methylsulphonylphenylacetic acid (CAS NO.90536-66-6): Irritant

 4-Methylsulphonylphenylacetic acid (CAS NO.90536-66-6), its Synonyms are 4-Methylsulfonyl benzeneacetic acid ; 4-(Methylsulfonyl)PhenylAceticAcid, Etoricoxib ; 4-Methyl Sulphonile Phenyle Acetic Acid . It is yellow to beige-brown crystalline powder.