3-(quinolin-3-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 704958
• Molecular Formular: C20H18N2O4S2
• Molecular Mass: 414.49792
• Monoisotopic Mass: 414.07079907
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c(nc1)cccc2)N1CCSCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H18N2O4S2/c23-20(24)16-10-15(17-9-14-3-1-2-4-19(14)21-13-17)11-18(12-16)28(25,26)22-5-7-27-8-6-22/h1-4,9-13H,5-8H2,(H,23,24)
• InChIKey: UZZAGABWUGZHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-3-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(quinolin-3-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-quinolin-3-yl-5-(thiomorpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.498581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0252242
• LogD (pH = 7.4): -0.46059456
• Log P: 2.0753672
• Molar Refractivity: 109.6831 cm^3
• Polarizability: 45.181644 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.36
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3