pentafluorophenyl 2-(morpholine-4-sulfonyl)benzoate

• ChemBase ID: 97382
• Molecular Formular: C17H12F5NO5S
• Molecular Mass: 437.337896
• Monoisotopic Mass: 437.03563459
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1c(cccc1)S(=O)(=O)N1CCOCC1)F)F
• Canonical SMILES: O=C(c1ccccc1S(=O)(=O)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H12F5NO5S/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(24)9-3-1-2-4-10(9)29(25,26)23-5-7-27-8-6-23/h1-4H,5-8H2
• InChIKey: FDXYCKHOIXBDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(morpholine-4-sulfonyl)benzoate
• IUPAC Traditional name: pentafluorophenyl 2-(morpholine-4-sulfonyl)benzoate
• Synonyms: pentafluorophenyl 2-(morpholinosulfonyl)benzoate; Pentafluorophenyl 2-(morpholin-4-ylsulphonyl)benzoate 97%

Database IDs

• CAS Number: 950603-27-7
• MDL Number: MFCD09879986
• PubChem SID: 162083992
• PubChem CID: 24229773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1830733
• LogD (pH = 7.4): 3.1830733
• Log P: 3.1830733
• Molar Refractivity: 89.9687 cm^3
• Polarizability: 34.17547 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143.5-145.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%