pentafluorophenyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate

• ChemBase ID: 100255
• Molecular Formular: C16H11F5N2O2S
• Molecular Mass: 390.327756
• Monoisotopic Mass: 390.0461397
• SMILES: n1ccc(cc1N1CCSCC1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccnc(c1)N1CCSCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H11F5N2O2S/c17-10-11(18)13(20)15(14(21)12(10)19)25-16(24)8-1-2-22-9(7-8)23-3-5-26-6-4-23/h1-2,7H,3-6H2
• InChIKey: CXWZKWSFJLNFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
• Synonyms: Pentafluorophenyl 2-thiomorpholin-4-ylpyridine-4-carboxylate; Pentafluorophenyl 2-thiomorpholin-4-ylisonicotinate 97%; pentafluorophenyl 2-thiomorpholin-4-ylisonicotinate

Database IDs

• CAS Number: 934570-42-0
• MDL Number: MFCD09702363
• PubChem SID: 162087412
• PubChem CID: 24229510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.149687
• LogD (pH = 7.4): 4.1935873
• Log P: 4.1941786
• Molar Refractivity: 86.8882 cm^3
• Polarizability: 31.298996 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-100.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%