5-(4-nitrophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 311457
• Molecular Formular: C11H7NO4S
• Molecular Mass: 249.24258
• Monoisotopic Mass: 249.00957871
• SMILES: [N+](=O)(c1ccc(c2sc(cc2)C(=O)O)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H7NO4S/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)
• InChIKey: KQLUSGVTGAPFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-nitrophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-nitrophenyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 80387-79-7
• MDL Number: MFCD00451599

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9880388
• LogD (pH = 7.4): -0.28843153
• Log P: 3.1276257
• Molar Refractivity: 61.4449 cm^3
• Polarizability: 24.185314 Å^3
• Polar Surface Area: 80.44 Å^2