3-[5-(ethanesulfonyl)thiophen-2-yl]quinoline

• ChemBase ID: 758223
• Molecular Formular: C15H13NO2S2
• Molecular Mass: 303.39922
• Monoisotopic Mass: 303.03877066
• SMILES: c1(S(=O)(=O)CC)sc(c2cc3c(nc2)cccc3)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H13NO2S2/c1-2-20(17,18)15-8-7-14(19-15)12-9-11-5-3-4-6-13(11)16-10-12/h3-10H,2H2,1H3
• InChIKey: VJQBSISIEIYRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(ethanesulfonyl)thiophen-2-yl]quinoline
• IUPAC Traditional name: 3-[5-(ethanesulfonyl)thiophen-2-yl]quinoline
• Synonyms: 3-[5-(ethylsulfonyl)-2-thienyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952137
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.063291
• LogD (pH = 7.4): 3.070483
• Log P: 3.0705755
• Molar Refractivity: 79.8345 cm^3
• Polarizability: 34.420906 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -3.9
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3