3-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-enoic acid

• ChemBase ID: 87085
• Molecular Formular: C14H10N2O4S
• Molecular Mass: 302.3052
• Monoisotopic Mass: 302.03612781
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccccn1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Sc1ccccn1
• InChI: InChI=1S/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18)
• InChIKey: NXEAFENRUYAQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[3-Nitro-4-(pyridin-2-ylthio)phenyl]acrylic acid; 3-Nitro-4-(pyridin-2-ylthio)cinammic acid

Database IDs

• CAS Number: 175278-56-5
• MDL Number: MFCD00173720
• PubChem SID: 162074201
• PubChem CID: 5713133

CALCULATED PROPERTIES

• Acid pKa: 3.2619126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2022328
• LogD (pH = 7.4): 0.17023426
• Log P: 3.1588604
• Molar Refractivity: 81.2253 cm^3
• Polarizability: 29.843193 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-178°C

Safety Information

• Storage Warning: Irritant