pentafluorophenyl 1,3-thiazole-2-sulfonate

• ChemBase ID: 236641
• Molecular Formular: C9H2F5NO3S2
• Molecular Mass: 331.239096
• Monoisotopic Mass: 330.93962603
• SMILES: S(=O)(=O)(c1nccs1)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(OS(=O)(=O)c2nccs2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H2F5NO3S2/c10-3-4(11)6(13)8(7(14)5(3)12)18-20(16,17)9-15-1-2-19-9/h1-2H
• InChIKey: VOFZDXGJLWXINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391918
• PubChem SID: 164292551
• PubChem CID: 71755752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2466242
• LogD (pH = 7.4): 3.2466242
• Log P: 3.2466242
• Molar Refractivity: 56.7041 cm^3
• Polarizability: 22.040628 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%