3-{4-[(furan-2-ylmethyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 87086
• Molecular Formular: C14H11NO5S
• Molecular Mass: 305.30584
• Monoisotopic Mass: 305.03579346
• SMILES: [N+](=O)(c1cc(ccc1SCc1ccco1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])SCc1ccco1
• InChI: InChI=1S/C14H11NO5S/c16-14(17)6-4-10-3-5-13(12(8-10)15(18)19)21-9-11-2-1-7-20-11/h1-8H,9H2,(H,16,17)
• InChIKey: JPQIVIGREVBIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(furan-2-ylmethyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(furan-2-ylmethyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(2-furylmethyl)thio]-3-nitrophenyl}acrylic acid

Database IDs

• MDL Number: MFCD00179122
• PubChem SID: 162074202
• PubChem CID: 5713134

CALCULATED PROPERTIES

• Acid pKa: 3.2315488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98171675
• LogD (pH = 7.4): -0.21040303
• Log P: 3.229322
• Molar Refractivity: 80.3502 cm^3
• Polarizability: 29.478773 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true