2-[5-(methanesulfonylmethyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 473168
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(Cc1cnc(c2c(C(=O)O)cccc2)cc1)C
• Canonical SMILES: OC(=O)c1ccccc1c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C14H13NO4S/c1-20(18,19)9-10-6-7-13(15-8-10)11-4-2-3-5-12(11)14(16)17/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: TVGOWHWZVBIDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methanesulfonylmethyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(methanesulfonylmethyl)pyridin-2-yl]benzoic acid
• Synonyms: 2-{5-[(methylsulfonyl)methyl]pyridin-2-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.12
• LOG S: -1.43
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 74.9261 cm^3
• Polarizability: 30.56131 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7704704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0194848
• LogD (pH = 7.4): -2.3468735
• Log P: 0.33039942