2-(2,3-dichlorophenyl)-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 346511
• Molecular Formular: C13H11Cl2NO2S
• Molecular Mass: 316.20294
• Monoisotopic Mass: 314.98875496
• SMILES: S(=O)(=O)(Cc1cnc(c2c(c(Cl)ccc2)Cl)cc1)C
• Canonical SMILES: Clc1cccc(c1Cl)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C13H11Cl2NO2S/c1-19(17,18)8-9-5-6-12(16-7-9)10-3-2-4-11(14)13(10)15/h2-7H,8H2,1H3
• InChIKey: PTBNIGLCFNVQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenyl)-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-(2,3-dichlorophenyl)-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-(2,3-dichlorophenyl)-5-[(methylsulfonyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.90638
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5960255
• LogD (pH = 7.4): 2.5991433
• Log P: 2.5991833
• Molar Refractivity: 77.2795 cm^3
• Polarizability: 32.014744 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: 2.02
• LOG S: -3.23
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3