2-methanesulfonyl-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 22468
• Molecular Formular: C9H7F3O4S
• Molecular Mass: 268.2096896
• Monoisotopic Mass: 268.00171436
• SMILES: C(=O)(c1c(ccc(c1)C(F)(F)F)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)c1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H7F3O4S/c1-17(15,16)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: CBZHRYXIYMQKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-methanesulfonyl-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Methylsulfonyl-5-trifluoromethylbenzoic acid; 2-Carboxy-4-(trifluoromethyl)phenyl methyl sulphone; 3-Carboxy-4-(methylsulphonyl)benzotrifluoride; 2-(Methylsulphonyl)-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 1000339-64-9
• MDL Number: MFCD09264536
• PubChem SID: 160985775
• PubChem CID: 26598188

CALCULATED PROPERTIES

• Acid pKa: 2.137678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7880757
• LogD (pH = 7.4): -2.1725237
• Log P: 1.3489858
• Molar Refractivity: 53.2915 cm^3
• Polarizability: 20.167355 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 oC; 176-178°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false