methyl 5-chloro-3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase ID: 698585
• Molecular Formular: C11H11ClF3NO5S2
• Molecular Mass: 393.7869496
• Monoisotopic Mass: 392.9719268
• SMILES: c1(S(=O)(=O)N2CC(C(F)(F)F)OCC2)c(sc(c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)N1CCOC(C1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H11ClF3NO5S2/c1-20-10(17)9-6(4-8(12)22-9)23(18,19)16-2-3-21-7(5-16)11(13,14)15/h4,7H,2-3,5H2,1H3
• InChIKey: GWYTWNFRJWAELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]thiophene-2-carboxylate
• Synonyms: methyl 5-chloro-3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5093906
• LogD (pH = 7.4): 2.5093906
• Log P: 2.5093906
• Molar Refractivity: 75.084 cm^3
• Polarizability: 29.812342 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -4.63
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4