2-[({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase ID: 41316
• Molecular Formular: C11H10F3NO3S
• Molecular Mass: 293.2622096
• Monoisotopic Mass: 293.03334885
• SMILES: c1(ccc(NC(=O)CSCC(=O)O)cc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CSCC(=O)O
• InChI: InChI=1S/C11H10F3NO3S/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-19-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
• InChIKey: DDWNXOMTWKGOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: 2-({2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}sulfanyl)acetic acid; Thiodiacetic acid mono-4-(trifluoromethyl)anilide; 2-({2-Oxo-2-[4-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid

Database IDs

• MDL Number: MFCD00202307
• PubChem SID: 162046079
• PubChem CID: 2775903

CALCULATED PROPERTIES

• Acid pKa: 3.7470126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11564419
• LogD (pH = 7.4): -1.416889
• Log P: 1.8690287
• Molar Refractivity: 65.6071 cm^3
• Polarizability: 23.820599 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

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

Product Information

• Purity: >95%