pentafluorophenyl 5-(pyridin-3-yl)thiophene-2-carboxylate

• ChemBase ID: 97369
• Molecular Formular: C16H6F5NO2S
• Molecular Mass: 371.281356
• Monoisotopic Mass: 371.00394054
• SMILES: Fc1c(c(c(c(c1OC(=O)c1ccc(s1)c1cccnc1)F)F)F)F
• Canonical SMILES: O=C(c1ccc(s1)c1cccnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-4-3-8(25-9)7-2-1-5-22-6-7/h1-6H
• InChIKey: IDMGFJPLJHXOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 5-(pyridin-3-yl)thiophene-2-carboxylate
• IUPAC Traditional name: pentafluorophenyl 5-(pyridin-3-yl)thiophene-2-carboxylate
• Synonyms: pentafluorophenyl 5-pyrid-3-ylthiophene-2-carboxylate; Pentafluorophenyl 5-pyridin-3-ylthiophene-2-carboxylate 97%

Database IDs

• CAS Number: 941716-94-5
• MDL Number: MFCD09966156
• PubChem SID: 162083979
• PubChem CID: 43811045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6576505
• LogD (pH = 7.4): 4.6869416
• Log P: 4.687331
• Molar Refractivity: 78.5962 cm^3
• Polarizability: 29.972027 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%