3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid

• ChemBase ID: 95416
• Molecular Formular: C15H11F3N2O2S
• Molecular Mass: 340.3202496
• Monoisotopic Mass: 340.04933326
• SMILES: n1c(ccc(c1)C(F)(F)F)Sc1ccc(cc1/C=C/C(=O)O)N
• Canonical SMILES: OC(=O)/C=C/c1cc(N)ccc1Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O2S/c16-15(17,18)10-2-5-13(20-8-10)23-12-4-3-11(19)7-9(12)1-6-14(21)22/h1-8H,19H2,(H,21,22)
• InChIKey: RHEOOLXXWWZGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid
• Synonyms: 3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]thio}phenyl)acrylic acid

Database IDs

• MDL Number: MFCD01935106
• PubChem SID: 162082065
• PubChem CID: 5903637

CALCULATED PROPERTIES

• Acid pKa: 3.0168781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0713804
• LogD (pH = 7.4): 0.5048552
• Log P: 3.15277
• Molar Refractivity: 84.5747 cm^3
• Polarizability: 30.205338 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true