2-(2-chloro-4-fluorophenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 475645
• Molecular Formular: C12H13ClFNO2S
• Molecular Mass: 289.7535232
• Monoisotopic Mass: 289.03395556
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(cc(cc1)F)Cl
• Canonical SMILES: OC(=O)C(c1ccc(cc1Cl)F)N1CCSCC1
• InChI: InChI=1S/C12H13ClFNO2S/c13-10-7-8(14)1-2-9(10)11(12(16)17)15-3-5-18-6-4-15/h1-2,7,11H,3-6H2,(H,16,17)
• InChIKey: CSICZJSCCSLYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: (2-chloro-4-fluorophenyl)(thiomorpholin-4-yl)acetic acid
• Synonyms: (2-chloro-4-fluorophenyl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0283473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036746427
• LogD (pH = 7.4): -0.2914392
• Log P: 0.04386716
• Molar Refractivity: 70.8119 cm^3
• Polarizability: 27.37476 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -5.54
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3