2-{[3-(trifluoromethyl)phenyl]methanesulfonyl}acetic acid

• ChemBase ID: 296537
• Molecular Formular: C10H9F3O4S
• Molecular Mass: 282.2362696
• Monoisotopic Mass: 282.01736443
• SMILES: C(c1cccc(c1)CS(=O)(=O)CC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O4S/c11-10(12,13)8-3-1-2-7(4-8)5-18(16,17)6-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: JVAAFURJTCJKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methanesulfonyl}acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methanesulfonylacetic acid
• Synonyms: 3-(Trifluoromethyl)benzylsulfonylacetic acid; (3-Trifluoromethyl-alpha-toluenesulfonyl)acetic acid; (3-三氟甲基-α-甲苯磺酰基乙酸

Database IDs

• CAS Number: 773108-68-2
• MDL Number: MFCD06208211
• PubChem SID: 180682068
• PubChem CID: 43147472

CALCULATED PROPERTIES

• Acid pKa: 3.4450116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65638214
• LogD (pH = 7.4): -2.0030007
• Log P: 1.38809
• Molar Refractivity: 56.8719 cm^3
• Polarizability: 21.997177 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 160°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%