2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase ID: 41315
• Molecular Formular: C11H10F3NO3S
• Molecular Mass: 293.2622096
• Monoisotopic Mass: 293.03334885
• SMILES: c1(cc(NC(=O)CSCC(=O)O)ccc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CSCC(=O)O
• InChI: InChI=1S/C11H10F3NO3S/c12-11(13,14)7-2-1-3-8(4-7)15-9(16)5-19-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
• InChIKey: IJHVISSLZSLQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: Thiodiacetic acid mono-3-(trifluoromethyl)anilide; 2-({2-oxo-2-[3-(trifluoromethyl)anilino]ethyl}sulfanyl)acetic acid; 2-({2-Oxo-2-[3-(trifluoromethyl)anilino]-ethyl}sulfanyl)acetic acid

Database IDs

• MDL Number: MFCD00202305
• PubChem SID: 162046078
• PubChem CID: 737790

CALCULATED PROPERTIES

• Acid pKa: 3.6387324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0110494485
• LogD (pH = 7.4): -1.4600996
• Log P: 1.8690287
• Molar Refractivity: 65.6071 cm^3
• Polarizability: 23.820713 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

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

Product Information

• Purity: >95%