2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

• ChemBase ID: 54010
• Molecular Formular: C9H7ClF3NO2S
• Molecular Mass: 285.6705896
• Monoisotopic Mass: 284.98381181
• SMILES: c1(cnc(c(c1)Cl)SC(C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)C(Sc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C9H7ClF3NO2S/c1-4(8(15)16)17-7-6(10)2-5(3-14-7)9(11,12)13/h2-4H,1H3,(H,15,16)
• InChIKey: VYNVKOASFFETBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid
• Synonyms: 2-(3-Chloro-5-(trifluoromethyl)pyridin-2-ylsulfanyl)propionic acid

Database IDs

• MDL Number: MFCD09949812
• PubChem SID: 162058773
• PubChem CID: 24710067

CALCULATED PROPERTIES

• Acid pKa: 3.0792675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8021687
• LogD (pH = 7.4): -0.26936936
• Log P: 3.195555
• Molar Refractivity: 58.4781 cm^3
• Polarizability: 21.903412 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%