pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate

• ChemBase ID: 97372
• Molecular Formular: C16H6F5NO2S
• Molecular Mass: 371.281356
• Monoisotopic Mass: 371.00394054
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1)c1nccs1)F)F)F
• Canonical SMILES: O=C(c1cccc(c1)c1nccs1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2S/c17-9-10(18)12(20)14(13(21)11(9)19)24-16(23)8-3-1-2-7(6-8)15-22-4-5-25-15/h1-6H
• InChIKey: KABJROAOKPFXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate
• IUPAC Traditional name: pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate
• Synonyms: pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate; Pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate 97%

Database IDs

• CAS Number: 926921-55-3
• MDL Number: MFCD09702355
• PubChem SID: 162083982
• PubChem CID: 24229480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.031273
• LogD (pH = 7.4): 5.031748
• Log P: 5.031754
• Molar Refractivity: 89.2529 cm^3
• Polarizability: 29.370691 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%