2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 285506
• Molecular Formular: C13H12F3NO3S2
• Molecular Mass: 351.3644896
• Monoisotopic Mass: 351.02106991
• SMILES: S(=O)(=O)(OC(c1nc(cs1)C)C(F)(F)F)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC(C(F)(F)F)c1scc(n1)C
• InChI: InChI=1S/C13H12F3NO3S2/c1-8-3-5-10(6-4-8)22(18,19)20-11(13(14,15)16)12-17-9(2)7-21-12/h3-7,11H,1-2H3
• InChIKey: MIGGLCJJODBDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl 4-methylbenzenesulfonate
• Synonyms: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl 4-methylbenzene-1-sulfonate

Database IDs

• MDL Number: MFCD21602530
• PubChem SID: 180671037
• PubChem CID: 73994689

CALCULATED PROPERTIES

• Acid pKa: 18.017435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8003483
• LogD (pH = 7.4): 3.800389
• Log P: 3.8003898
• Molar Refractivity: 75.1389 cm^3
• Polarizability: 29.25502 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%