ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate

• ChemBase ID: 97114
• Molecular Formular: C18H10F6O3S
• Molecular Mass: 420.3256192
• Monoisotopic Mass: 420.0254845
• SMILES: s1c2c(cc(c3ccccc23)C(=O)C(F)(F)F)c(c1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc2c(c1C(F)(F)F)cc(c1c2cccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C18H10F6O3S/c1-2-27-16(26)14-12(17(19,20)21)11-7-10(15(25)18(22,23)24)8-5-3-4-6-9(8)13(11)28-14/h3-7H,2H2,1H3
• InChIKey: UUAHUNQEDSEPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate
• Synonyms: Ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate

Database IDs

• PubChem SID: 162104353
• PubChem CID: 45933635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8992963
• LogD (pH = 7.4): 5.8992963
• Log P: 5.8992963
• Molar Refractivity: 89.793 cm^3
• Polarizability: 34.52475 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant