2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl octadec-9-enoate

• ChemBase ID: 155739
• Molecular Formular: C28H37F3O4
• Molecular Mass: 494.5861896
• Monoisotopic Mass: 494.26439432
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(cc(=O)oc2c1)C(F)(F)F
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C28H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)34-22-18-19-23-24(28(29,30)31)21-27(33)35-25(23)20-22/h9-10,18-21H,2-8,11-17H2,1H3
• InChIKey: SUYMAHKATXKUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl octadec-9-enoate
• IUPAC Traditional name: 2-oxo-4-(trifluoromethyl)chromen-7-yl octadec-9-enoate
• Synonyms: TFMU-oleate; 4-Trifluoromethylumbelliferyl oleate; 4-(Trifluoromethyl)umbelliferyl oleate

Database IDs

• MDL Number: MFCD01863101
• PubChem SID: 24886799; 162249877; 24900256
• PubChem CID: 5828905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.061586
• LogD (pH = 7.4): 9.061586
• Log P: 9.061586
• Molar Refractivity: 132.654 cm^3
• Polarizability: 50.3255 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: dioxane: soluble; DMSO: soluble
• Fluorescence: λex 385 nm; λem 502 nm in 0.1 M Tris pH 8.0 (lipase)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: for fluorescence
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C28H37F3O4; C28H37O4F3

DETAILS

Sigma Aldrich - T5069

Biochem/physiol Actions
Fluorescent lipase substrate (ex. 385 nm, em. 502 nm [pH 8])