pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate

• ChemBase ID: 283132
• Molecular Formular: C11H6F5NO3S2
• Molecular Mass: 359.292256
• Monoisotopic Mass: 358.97092616
• SMILES: S(=O)(=O)(c1nc(c(s1)C)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(OS(=O)(=O)c2sc(c(n2)C)C)c(c(c1F)F)F
• InChI: InChI=1S/C11H6F5NO3S2/c1-3-4(2)21-11(17-3)22(18,19)20-10-8(15)6(13)5(12)7(14)9(10)16/h1-2H3
• InChIKey: ATNXJJCJQJQEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate

Database IDs

• MDL Number: MFCD20441747
• PubChem SID: 180668663
• PubChem CID: 54595627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.023855
• LogD (pH = 7.4): 4.023855
• Log P: 4.023855
• Molar Refractivity: 66.3519 cm^3
• Polarizability: 25.409218 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%