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

• ChemBase ID: 96766
• Molecular Formular: C15H9F3N2O4S
• Molecular Mass: 370.3031696
• Monoisotopic Mass: 370.02351244
• SMILES: [N+](=O)(c1ccc(c(c1)/C=C\C(=O)O)Sc1ncc(cc1)C(F)(F)F)[O-]
• Canonical SMILES: OC(=O)/C=C\c1cc(ccc1Sc1ccc(cn1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H9F3N2O4S/c16-15(17,18)10-2-5-13(19-8-10)25-12-4-3-11(20(23)24)7-9(12)1-6-14(21)22/h1-8H,(H,21,22)
• InChIKey: XYOUZHFSFDPHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278469
• PubChem SID: 162083415
• PubChem CID: 5709564

CALCULATED PROPERTIES

• Acid pKa: 3.0959187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.110194
• LogD (pH = 7.4): 1.052209
• Log P: 4.3146925
• Molar Refractivity: 87.199 cm^3
• Polarizability: 31.104528 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true