(2E)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 252317
• Molecular Formular: C13H9NO4S
• Molecular Mass: 275.27986
• Monoisotopic Mass: 275.02522877
• SMILES: [N+](=O)(c1c(c2sc(cc2)/C=C/C(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4S/c15-13(16)8-6-9-5-7-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H,(H,15,16)/b8-6+
• InChIKey: YRLXKGPNOMEQDX-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-(2-nitrophenyl)thien-2-yl]acrylic acid

Database IDs

• MDL Number: MFCD08444282
• PubChem SID: 164308227
• PubChem CID: 16227166

CALCULATED PROPERTIES

• Acid pKa: 3.550108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6894306
• LogD (pH = 7.4): 0.2730765
• Log P: 3.6328833
• Molar Refractivity: 72.1948 cm^3
• Polarizability: 27.687632 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.744

Product Information

• Purity: 95%